List of Publications
1. W. Kutzelnigg, R. Mecke
Infrarot-spektroskopische Untersuchungen an Salzen von Harnstoff und Thioharnstoff..
Rev. Univ. Mines 15, 456 (1959)
2. W. Kutzelnigg, R. Mecke
Infrarot-spektroskopische Untersuchungen an Einschlußverbindungen des Harnstoffes und Thioharnstoffes.
Z. Anal. Chem. 170, 144 (1959)
3. W. Kutzelnigg, G. Nonnenmacher, R. Mecke
Zur KBr-Preßtechnik in der IR-Spektroskopie.
Chem. Ber. 93, 1279 (1960)
4. W. Kutzelnigg, R. Mecke, B. Schrader, F. Nerdel, G. Kresse
Die Schwingungsspektren des Harnstoff-Moleküls, des Harnstoff-Kristalls und des Wirtsgitters der Harnstoff-Einschlußverbindungen.
Z. Elektrochem. 65, 109 (1961)
5. R. Mecke, W. Kutzelnigg
Spektroskopische Untersuchungen an organischen Ionen. I. Das Schwingungsspektrum des Acetamidinium- und des N-d4-Acetamidinium-Ions.
Spektrochim. Acta 16,1216 (1960)
6. R. Mecke, W. Kutzelnigg
Spektroskopische Untersuchungen an organischen Ionen. II. Das Infrarot-Spektrum des Guanidinium-Ions in verschiedenen Salzen.
Spektrochim. Acta 16, 1225 (1960)
7. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an organischen Ionen. III. Das Infrarot-Spektrum und die Struktur des Thioharnstoff-Kations (Thiouronium-Ions), des S-Methyl-Thiouronium-Ions, des Thioacetamid-Kations und des Thioacetamid-Kupfer (I) Chlorid-Komplexes.
Spektrochim. Acta 17, 530 (1961)
8. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an organischen Ionen. IV. Die Struktur und das Schwingungsspektrum des Harnstoff-Kations in normalen und anomalen Salzen.
Chem. Ber. 94, 1706 (1961)
9. W. Kutzelnigg, R. Mecke
Spektroskopische Untersuchungen an organischen Ionen. V. Die Struktur der Salze des Acetamids.
Spektrochim. Acta 18, 549 (1962)
10. R. Mecke, W. Kutzelnigg
Über die Harnstoff-Adduktbildung stellungsisomerer n-Alkanderivate.
Chem. Ber. 95, 1561 (1962)
11. Übungen in der Interpretation und Zuordnung von Infrarot-Spektren von W. Lüttke unter der Mitarbeit von H. Spiesecke und W. Kutzelnigg. Unveröffentlichte Ausarbeitung, die bei den Einführungskursen in die IR-Spektroskopie des Freiburger Instituts für Physikalische Chemie in den Jahren 1958-1962 regelmäßig benutzt wurde.
12. W. Kutzelnigg
Zur Verwendung der vollständigen Laguerre-Funktionen bei quantenchemischen Rechnungen.
Theoret. Chim. Acta 1, 257 (1963)
13. W.Kutzelnigg
Die Lösung des quantenmechanischen Zweielektronenproblems durch unmittelbare Bestimmung der natürlichen Einelektronenfunktionen. I. Theorie.
Theoret. Chim. Acta 1, 327 (1963)
14. W. Kutzelnigg
Resolution du problem à deux electrons en mécanique quantique par determination directe des orbitales naturelles. II. Application aux états fondamentaux de l’helium et des ions isoelectroniques.
Theoret. Chim. Acta 1, 343 (1963)
15. W. Kutzelnigg
Über die Symmetrie-Eigenschaften der reduzierten Dichtematrizen und der natürlichen Spin-Orbitale und Spin-Geminale.
Z. Naturforsch. 18a, 1058 (1963)
16. W. Kutzelnigg
Direct Determination of Natural Orbitals and Natural Expansion Coefficients of Many Electron Wave Functions. I. Natural Orbitals in the Geminal Product Approximation.
J. Chem. Phys. 40, 3640 (1964)
17. W. Kutzelnigg
Zur Scheibeschen Regel und zur Theorie der Rydberg-Serien von Atomen und Molekülen (Kurzbericht über einen Vortrag auf der Bunsentagung in Berlin,
(1964). Ber. Bunsenges. Phys. Chem. 68, 902 (1964)
18. W. Kutzelnigg, V.H. Smith, Jr.
On different criteria for the best independent-particle model approximation.
J. Chem. Phys. 41, 896 (1964)
19. W. Kutzelnigg, V.H. Smith, Jr.
Lower bounds for the eigenvalues of first-order density matrices.
J. Chem. Phys. 42, 2791 (1965)
20. W. Kutzelnigg
On the validity of the electron pair approximation for the beryllium ground state.
Theoret. Chim. Acta 3, 241 (1965)
21. W. Kutzelnigg, V.H. Smith, Jr.
The independent-particle model for many-electron systems. I. Comparison of different independent particle model approximations.
Preprint No. 130, July 15, 1964, Quantum Chemistry Group, Uppsala
22. V.H. Smith, Jr., W. Kutzelnigg
The independent-particle model for many-electron systems. II. Symmetry properties and criteria for the validity of the independent particle model.
Preprint No. 138, Nov. 1, 1964, Quantum Chemistry Group, Uppsala
23. W. Kutzelnigg
Methoden und Erkenntnisse der Quantenchemie. I. Theoretisch-physikalische Grundlagen.
Angew. Chem. 78, 789 (1966); Angew. Chem. Int. Ed. Engl. 5, 823 (1966)
24. W. Kutzelnigg
Zur Behandlung der Bindungsalternierung als Störung in der Hückelschen MO-Theorie.
Theoret. Chim. Acta 4, 417 (1968)
25. R. Ahlrichs, W. Kutzelnigg, W.A. Bingel
On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals.III. Refined treatment of the helium-atom and the helium-like ions.
Theoret. Chim. Acta 5, 289 (1966)
26. R. Ahlrichs, W. Kutzelnigg, W.A. Bingel
On the solution of the quantum mechanical two-electron problem by direct calculation of the natural orbitals. IV. Application to the ground state of the hydrogen molecule in a one-center expansion.
Theoret. Chim. Acta 5, 305 (1966)
27. V. Staemmler, W. Kutzelnigg
Die horizontale Korrelation in π-Elektronensystemen und ihre Beschreibung durch Elektronenpaarfunktionen. I. Das Butadien.
Theoret. Chim. Acta 9, 67 (1967)
28. W. Kutzelnigg, R. Ahlrichs, I. Labib-Iskander, W.A. Bingel
The Hartree-Fock and the correlation energies of the H3+ ion and their dependence on the nuclear configuration.
Chem. Phys. Letters 1, 447 (1967)
29. W. Kutzelnigg
Zur Theorie der Ringöffnung des Cyclopropylkations "es statu nascendi".
Tetrahedron Letters 8 (49), 4965 (1967)
30. R. Ahlrichs, W. Kutzelnigg
Direct calculation of approximate natural orbitals and natural expansion coefficients of atomic and molecular electronic wavefunctions. II. Decoupling of the pair equations and calculation of the pair correlation energies for the Be and LiH ground states.
J. Chem. Phys. 48, 1819 (1968)
31. R. Ahlrichs, W. Kutzelnigg
Ab initio calculations on small hydrides including electron correlation. I. The BeH2 molecule in its ground state.
Theoret. Chim. Acta 10, 377 (1968)
32. R. Ahlrichs, W. Kutzelnigg
Ab initio calculations on small hydrides including electron correlation. II. Preliminary results for the CH4 ground state.
Chem. Phys. Letters 1, 651 (1968)
33. R. McWeeny, W. Kutzelnigg
Symmetry properties of natural orbitals and geminals. I. Construction of spin- and symmetry-adapted functions.
Int. J. Quantum Chem. 2, 187 (1968)
34. W. Kutzelnigg, V.H. Smith, Jr.
Open and closed shell states in few-particle quantum mechanics. I. Definitions.
Int. J. Quantum Chem. 2, 531 (1968)
35. V.H. Smith, Jr., W. Kutzelnigg
Open and closed shell states in few particle quantum mechanics. II. Classification of atomic states.
Int. J. Quantum Chem. 2, 553 (1968)
36 W. Kutzelnigg, G. Del Re, G. Berthier
Correlation coefficients for electronic wave functions.
Phys. Rev. 172, 49 (1968)
37. W. Kutzelnigg, R.J. Koch, W.A. Bingel
Simulation of the influence of the core electrons by a pseudopotential. I. Atoms with one and two valence electrons.
Chem. Phys. Letters 2, 197 (1968)
38. W. Kutzelnigg
A relation between the angular moments of natural orbitals and natural geminals.
Chem. Phys. Letters 4, 449 (1969)
39. W.A. Bingel, R.J. Koch, W. Kutzelnigg
Simulation of the influence of core electrons by a pseudopotential. II. Applications to some molecules with two and three atoms.
Acta Phys. Hung 27, 323 (1969)
40. W. Kutzelnigg
Simulation of the influence of the core electrons by a pseudopotential. III. Calculation of the van der Waals forces between alkali atoms.
Chem. Phys. Letters 4, 435 (1969)
41. W.A. Bingel, W. Kutzelnigg
Symmetry properties of reduced density matrices and natural p-states.
Adv. Quantum Chem. 5, 201 (1970)
42. V. Dyczmons, V. Staemmler, W. Kutzelnigg
Near Hartree-Fock energy and equilibrium geometry of CH5+.
Chem. Phys. Letters 5, 361 (1970)
43. M. Gelus, W. Kutzelnigg
Potential curve of Li2 ground state for large internuclear distances. A contribution to the understanding of interatomic forces.
Chem. Phys. Letters 7, 296 (1970)
44. M. Gelus, R. Ahlrichs, V. Staemmler, W. Kutzelnigg
Origin of the dimerization energy of BH3 to B2H6.
Chem. Phys. Letters 7, 503 (1970)
45. W. Kutzelnigg
Molecular calculations including electron correlation,
in: Selected Topics in Molecular Physics, p. 91. E. Clementi ed., Verlag Chemie, Weinheim 1972
46. W. Kutzelnigg, G. Del Re, G. Berthier
sigma- and pi-electrons in theoretical organic chemistry.
Fortschr. Chem. Forsch. 22, 1 (1971)
47. M. Gelus, R. Ahlrichs, V. St aemmler, W. Kutzelnigg
Ab initio calculations of small hydrides including electron correlation.VI. Study of the correlation energy of the BH ground state and ist dependence on the internuclear distance.
Theoret. Chim. Acta 21, 63 (1971)
48. W. Kutzelnigg, V. Staemmler, M. Gélus
Potential curve of the lowest triplet state of Li2.
Chem. Phys. Letters 13, 496 (1972)
49. M. Gelus, W. Kutzelnigg
Ab-initio calculations on small hydrides including electron correlation. VIII. Harmonic force constants and vibration frequencies of BH3.
Theoret. Chim. Acta 28, 103 (1973)
50. W. Kutzelnigg, V. Staemmler, C. Hoheisel
Computed potential hypersurface (including electron correlation) of the system Li+/ H2.
Chem. Phys. 1, 27 (1973)
51. W. Kutzelnigg
Electron correlation and electron pair theories.
Fortschr. Chem. Forsch. 41, 31 (1973)
52a. W. Kutzelnigg
Was ist Chemische Bindung?
Angew. Chem. 85, 551 (1973)
52b W. Kutzelnigg
The physical mechanism of the chemical bond.
Angew. Chem. Int. Ed. 12, 546 (1973)
53. F. Driessler, R. Ahlrichs, V. Staemmler, W. Kutzelnigg
Ab-initio calculations on small hydrides including electron correlation. XI. Equilibrium geometries and other properties of CH3, CH3+, and CH3-, and inversion barrier of CH3-.
Theoret. Chim. Acta 30, 315 (1973)
54. V. Dyczmons, W. Kutzelnigg
Ab-initio calculations of small hydrides including electron correlation. XII. The ions CH5+ and CH5-.
Theoret. Chim. Acta 33, 239 (1974)
55. B. Zurawski, R. Ahlrichs, W. Kutzelnigg
Have the ions C2H3+ and C2H5+ classical or non-classical structure.
Chem. Phys. Lett. 21, 309 (1973)
56. B. Zurawski, W. Kutzelnigg
Electron correlation and the rotational barrier of ethane.
Bull. Acad. Polon. Sci. 12, 361 (1974)
57. B. Tsapline, W. Kutzelnigg
Interaction potential for He/H2 including the region of the van-der-Waals minimum.
Chem. Phys. Lett. 23, 173 (1973)
58. F. Keil, W. Kutzelnigg
The chemical bond in phosphoranes. Comparative ab initio study of PH3F2 and the hypothetical molecules NH3F2 and PH5.
Amer. Chem. Soc.97, 3623 (1975)
59. R. Ahlrichs, H. Lischka, V. Staemmler, W. Kutzelnigg
PNO-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. I. Outline of the method for closed shell states.
J. Chem. Phys. 62, 1225 (1975)
60. R. Ahlrichs, F. Driessler, H. Lischka, V. Staemmler, W. Kutzelnigg
PNO-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. II. The molecules BeH2 , BH, BH3, CH4, CH3-, NH3 (planar and pyramidal), H2O, OH3+, HF and the Ne atom.
J. Chem. Phys. 62, 1235 (1975)
61. R. Ahlrichs, F. Keil, H. Lischka, W. Kutzelnigg, V. Staemmler
PNO-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. III. The molecules MgH2 , AlH3, SiH4, PH3(planar and pyramidal), H2S, HCl and the Ar atom.
J. Chem. Phys. 63, 455 (1975)
62. R. Ahlrichs, H. Lischka, B. Zurawski, W. Kutzelnigg
PNO-CI (pair natural orbital configuration interaction) and CEPA-PNO (coupled electron pair approximation with pair natural orbitals) calculations of molecular systems. IV. The molecules N2, F2, C2H2, C2H4 and C2H6.
J. Chem. Phys. 63, 4685 (1975)
63. W. Kutzelnigg
Localization and correlation.
in: Localization and delocalization in quantum chemistry, I,p. 143, O. Chalvet et al. ed., Reidel, Dordrecht 1975
64. W. Kutzelnigg
Note on the perturbation theory of electron correlation.
Chem. Phys. Lett. 35, 283 (1975)
65. F. Maeder, W. Kutzelnigg
Ab initio calculation of van-der-Waals constants (C6, C8, C10) for two valence- electron atoms, including correlation effects.
Chem. Phys. Lett. 37, 285 (1976)
66. C. Hoheisel, W. Kutzelnigg
Ab initio calculation including electron correlation of the structure and binding energy of BH5 and B2H7-.
J. Am. Chem. Soc. 97, 6970 (1975)
67. F. Driessler, W. Kutzelnigg
Analysis of the chemical bond. I. Binding energy of the MO-LCAO scheme with an approximate correction for left-right correlation, and its physical fragmentation.
Theoret. Chim. Acta 43, 1 (1976)
68. F. Driessler, W. Kutzelnigg
Analysis of the chemical bond. II. Examination of some semi-empirical methods.
Theoret. Chim. Acta 43, 307 (1977)
69. W. Kutzelnigg
Quantum chemical studies of CO, CS and related double bonds.
Pure Appl. Chem. 49, 981 (1977)
70. W. Kutzelnigg
Quantum chemical calculation of intermolecular potentials, mainly of van der Waals type.
Farad. Disc. of the Chem. Soc. 62, 185 (1977)
70a. W. Kutzelnigg
Pair correlation theories
in: Modern Theoretial Chemistry. Vol. 3. Methods of Electronic Structure Theory, p. 129
ed. H.F. Schaefer III, Plenum Press, New York 1977
71. B. Zurawski, W. Kutzelnigg
Ab initio calculation of the reaction path for the addition of singlet (1A1) methylene to ethylene.
J. Am. Chem. Soc. 100, 2654 (1978)
72. W. Kutzelnigg, A. Meunier, B. Lévy, G. Berthier
On the dependence of the energy given by a CI limited to double substitutions with respect to the number of electrons.
Int. J. Quantum Chem., XII, 777 (1977)
73. W. Kutzelnigg
Conditions for the existence of the 'primitive function' in 'exchange perturbation theory'.
Chem. Phys. 28, 293 (1978)
74. W. Kutzelnigg
Asymptotic behaviour of the primitive function of different 'symmetry-adapted' perturbation schemes for the H2+ ground state.
Int. J. Quantum Chem. 14, 101 (1978)
75. W. Kutzelnigg
One-term approximations to oscillator strength sums.
J. Chem. Phys. 68, 4752 (1978)
76. W. Kutzelnigg, F. Maeder
Natural states of interacting systems and their use for the calculation of intermolecular forces. I. General theory of the natural states of interacting systems.
Chem. Phys. 32, 451 (1978)
77. F. Maeder, W. Kutzelnigg
Natural states of interacting systems and their use for the calculation of intermolecular forces. II. Natural states in the asymptotic 1/R expansion.
Chem. Phys. 32, 457 (1978)
78. W. Kutzelnigg, F. Maeder
Natural states of interacting systems and their use for the calculation of intermolecular forces. III. One term approximations of oscillator strength sums and dynamic polarizabilities.
Chem. Phys. 35, 397 (1978)
79. F. Maeder, W. Kutzelnigg
Natural states of interacting systems and their use for the calculation of intermolecular forces. IV. Calculation of van-der Waals coefficients between one- and two valence electron atoms in their ground states, as well as of polarizabilities, oscillator strength sums and related quantities, including correlation effects.
Chem. Phys. 42, 95 (1979)
80. H. Wallmeier, W. Kutzelnigg
Nature of the semipolar XO bond. Comparative ab initio study of H3NO, H2NOH, H3PO, H2POH, H2P(O)F, H2SO, HSOH, HClO, ArO, and related molecules.
J. Am. Chem. Soc. 101, 2804 (1979)
81. W. Kutzelnigg, H. Wallmeier, J. Wasilewski
Equilibrium structure and harmonic force field of the known PH3 and the unknown PH5.
Theoret. Chim. Acta 51, 261 (1979)
82. W. Kutzelnigg
Generalized k-particle Brillouin conditions and their use for the construction of correlated electronic wave functions.
Chem. Phys. Lett. 64, 383 (1979)
83. W. Kutzelnigg
New derivation and a k-particle generalization of SCF-type theories.
Int. J. Quantum Chem. 18, 3 (1980)
84. R. Jaquet, W. Kutzelnigg, V. Staemmler
Ab initio study, including electron correlation, of the electronic structures, the dipole moments, the static polarizabilities and of the harmonic force fields of H2CO, H2CS and H2SiO.
Theoret. Chim. Acta 54, 205 (1980)
85. H. Reitz, W. Kutzelnigg
Direct calculation of energy differences by a common unitary transformation of two model states, with application to ionization potentials.
Chem. Phys. Lett. 66, 111 (1979)
86. W. Kutzelnigg
The "primitive" wave function in the theory of intermolecular interactions.
J. Chem. Phys. 73, 343 (1980)
87. W. Meyer, P.C. Hariharan, W. Kutzelnigg
Refined ab initio calculation of the potential energy surface of the He-H2 interaction with special emphasis to the region of the van der Waals minimum.
J. Chem. Phys. 73, 1880 (1980)
88. W. Kutzelnigg
Theories of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities.
Israel J. Chem. 19, 193 (1980)
89. H. Wallmeier, W. Kutzelnigg
Use of the squared Dirac operator in variational relativistic calculations.
Chem. Phys. Lett. 78, 341 (1981)
90. W. Kutzelnigg
La liaison chimique dans les molecules a elements lourds des groupes principaux.
Journal de Chimie Physique 78, 295 (1981)
91. S. Koch W. Kutzelnigg
Comparison of CEPA and CP-MET methods.
Theoret. Chim. Acta 59, 387 (1981)
92. W. Kutzelnigg
Fock space perturbation theory.
Chem. Phys. Lett. 83, 156 (1981)
93. J. Wasilewski, W. Kutzelnigg
Theoretical study of the reaction PH5 to PH3+H2.
J. Am. Chem. Soc. 104, 953 (1982)
94. M. Schindler, W. Kutzelnigg
Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. II. Application to some simple molecules.
J. Chem. Phys. 76, 1919 (1981)
95. W. Kutzelnigg
Quantum chemistry in Fock space. I. The universal wave and energy operators.
J. Chem. Phys. 77, 3081 (1982)
96. W. Kutzelnigg, W.H.E. Schwarz
Formation of the chemical bond and orbital contraction.
Physical Review A26, 2361 (1982)
97. M. Schindler, W. Kutzelnigg
Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. 3. Application to hydrocarbons and other organic molecules.
J. Am. Chem. Soc. 105, 1360 (1983)
98. M. Schindler, W. Kutzelnigg
Theory of magnetic susceptibilities and NMR chemical shifts in terms of localized quantities. 4. Some small molecules with multiple bonds (N2, HCN, CO, C2H2 , CO2, N2O, O3, FNO)
Mol. Phys. 48, 781 (1983)
99. W. Kutzelnigg
Basis set expansion of the Dirac operator without variational collapse.
Int. J. Quantum Chem. 25, 107 (1984)
100. W. Kutzelnigg, S. Koch
Quantum chemistry in Fock space. II. Effective Hamiltonians in Fock space.
J. Chem. Phys. 79, 4315 (1983)
101. H. Wallmeier, W. Kutzelnigg
Basis set expansion of the Dirac equation without variational collapse. Numerical test of the forth-back free-particle Foldy-Wouthuysen transformation.
Phys. Rev. A28, 3092 (1983)
102. W. Kutzelnigg, J. Wasilewski, H. Wallmeier
The hypothetical PH5 molecule and its reaction to PH3+H2.
In: Energy storage and redistribution in molecules, ed. by J. Hinze, p. 203, Plenum Press 1983
103. W. Kutzenigg
Quantum chemistry in Fock space. III. Particle-hole formalism.
J. Chem. Phys. 80, 822 (1984)
104. W. Kutzelnigg
Quantum chemistry in Fock space. IV. The treatment of permutational symmetry. Spinfree diagrams with symmetrized vertices.
J. Chem. Phys. 82, 4166(1985)
105. A.J. Beeler, A.M. Orendt, D.M. Grant, P.W. Cutts, J. Michl, K.W. Zilm, J.W. Downing, J.C. Facelli, M. Schindler, W. Kutzelnigg
Low temperature 13C magnetic resonance in solids. 3. Linear and pseudolinear molecules.
J. Am. Chem. Soc. 106, 7672 (1984)
106. W. Kutzelnigg
A direct access to many-body perturbation theory.
In: Recent progress in many body theories, edited by H. Kümmel and M.L. Ristig, Lecture Notes in Physics, Vol. 198, p. 361, Springer Verlag 1984
107a. W. Kutzelnigg
Die chemische Bindung bei den höheren Hauptgruppenelementen.
Angew. Chem. 96, 262 (1984)
107b. W. Kutzelnigg
Chemical bonding in higher main group elements.
Angew. Chem. Int. Ed. Eng. 23, 272 (1984)
108. W. Kutzelnigg
r12 -Dependent terms in the wave function as closed sums of partial wave amplitudes for large l.
Theoret. Chim. Acta 68, 445 (1985)
109. W. Klopper, W. Kutzelnigg
Gaussian basis sets and the nuclear cusp problem.
J. Mol. Struct. Theochem. 135, 339 (1986)
110. A.M. Orendt, J.C. Facelli, D.M. Grant, J. Michl, F.H. Walker, W.P. Dailey, S.T. Waddell, K.B. Wiberg, M. Schindler, W. Kutzelnigg
Low temperature 13C NMR Magnetic Resonance in Solids. 4. Cyclopropane, Bicyclo[1.1.0]Butane and [1.1.1]Propellane.
Theoret. Chim. Acta 68, 421 (1985)
111. W. Kutzelnigg, M. Schindler, W. Klopper, S. Koch, U. Meier, H. Wallmeier
Experiences with the Cyber 205 for quantum chemical calculations.
Supercomputer Simulations in Chemistry, edited by M. Dupuis, Lecture Notes in Chemistry, Vol. 44, p.54, 1986
112. W. Kutzelnigg, H. Reitz, S. Durmaz, S. Koch
Direct calculations of energy differences, such as ionization potentials.
Proc. Indian Acad. Sci. (Chem. Sci.) 96, 177 (1986)
113. W. Kutzelnigg, D. Mukherjee, S. Koch
Connected diagram expansions of effective Hamiltonians in incomplete model spaces. I. Quasicomplete and isolated incomplete model spaces.
J. Chem. Phys. 87, 5902 (1987)
114. D. Mukherjee, W. Kutzelnigg, S. Koch
Connected diagram expansion of effective Hamiltonians in incomplete model spaces. II. The general incomplete model space.
J. Chem. Phys. 87, 5911 (1987)
115. U. Fleischer, M. Schindler, W. Kutzelnigg
Magnetic Properties in Terms of Localized Quantities. VI. Small Hydrides, Fluorides and Homonuclear Molecules of Phosphorus and Silicon.
J. Chem. Phys. 86, 6337 (1987)
116. W. Klopper, W. Kutzelnigg
Møller-Plesset calculations taking care of the correlation cusp.
Chem. Phys. Lett. 134, 17 (1987)
117. W. Kutzelnigg
The relativistic many body problem in molecular theory.
Physica Scripta 36, 416 (1987)
118. W. Kutzelnigg
Origin and meaning of the Fermi contact interaction.
Theoret. Chim. Acta 73, 173 (1988)
119. U. Landscheid, W. Kutzelnigg
On the accuracy of conventional calculations of potential energy surfaces.
Coll. Czech. Chem. Comm. 53, 1953 (1988)
120. W. Kutzelnigg
Orthogonal and non-orthogonal hybrids.
J. Mol. Struct. (Theochem) 169, 403 (1988)
121. W. Kutzelnigg
Present and future trends in quantum chemical calculations.
J. Mol. Struct. (Theochem.) 181, 33 (1988)
122. W. Kutzelnigg
Perturbation theory of relativistic corrections. I. The non-relativistic limit of the Dirac equation and a direct perturbation expansion.
Z. Phys. D 11, 15 (1989)
123. W. Kutzelnigg
Quantum chemistry in Fock space.
in: Aspects of Many Body Effects in Molecules and Extended Systems, D. Mukherjee (Ed.), Lecture Notes in Chemsitry, Vol. 50, p. 35, Springer, Berlin 1989
124. W. Kutzelnigg
Generalization of Kato’s cusp condition to the relativistic case.
in: Aspects of Many Body Effects in Molecules and Extended Systems, D. Mukherjee (Ed.), Lecture Notes in Chemistry, Vol. 50, p. 353, Springer, Berlin 1989
125. W. Kutzelnigg, D. Mukherjee
Time-independent theory of one-particle Green's Functions.
J. Chem. Phys. 90, 5578 (1989)
126. D. Mukherjee, W. Kutzelnigg
An Effective Liouvillean Formalism for Propagators in Fock Space: Connection with Effective Hamiltonian Approach for Energy Differences,
in: U. Kaldor ed. 'Many-Body Methods in Quantum Chemistry', Lecture Notes in Chemistry 52, p. 257, Springer Berlin 1989
127. W. Klopper, W. Kutzelnigg
Wave functions that take care of the correlation cusp.
in: Quantum chemistry — Basis Aspects, Actual Trends. Proceedings of an international workshop on quantum chemistry, Girona, Spain, 13-18 June 1988, R. Carbo (Ed.), Studies in Physical and Theoretical Chemistry, Vol. 62, 45-57, 1989 Elsevier Science Publ., Amsterdam
128. W. Kutzelnigg, W. Klopper
Møller-Plesset calculations with explicitly correlated wave functions.
in: Numerical determination of the electronic structure of atoms, diatomic and polyatomic molecules. M. Defranceschi and J. Delhalle (Ed.), Proceedings of the NATO advanced research workshop, Versailles, France 17-22 April 1988, Kluwer, Dordrecht 1989, p. 289
129. W. Kutzelnigg
Perturbation theory of relativistic effects.
in: Quantum chemistry —Basis Aspects, Actual Trends, Proceedings of an International Workshop on Quantum Chemistry, Girona, Spain, 13-18 June, R. Carbo (Ed.), Studies in Physical and Theoretical Chemistry, Vol. 62, 275-289, 1989 Elsevier Science Publ. Amsterdam
130. W. Kutzelnigg
Ab initio calculations of molecular properties.
J. Mol. Struct. (Theochem.) 202, 11 (1989)
131. M. Bremer, K. Schötz, P.v.R. Schleyer, U. Fleischer, M. Schindler, W. Kutzelnigg, W. Koch, P. Pulay
Das 7-Norbornadienylkation: die NMR/IGLO-Bestätigung seiner mit ab-initio Methoden berechneten Struktur.
Angew. Chem. 101, 1063 (1989)
131a. M. Bremer, K. Schötz, P.v.R. Schleyer, U. Fleischer, M. Schindler, W. Kutzelnigg, W. Koch, P. Pulay
The 7-Norbornadienyl Cation: An NMR/IGLO validation of its ab initio Structure
Angew. Chem. Int. Ed. Engl. 28, 1042 (1989)
132. W. Kutzelnigg
Perturbation theory of relativistic corrections. II. Analysis and classification of known and other possible methods.
Z. Phys. D 15, 27 (1990)
133. W. Klopper, W. Kutzelnigg
MP2-R12 Calculations on the relative Stability of Carbocations.
J. Phys. Chem. 94, 5625 (1990)
134. W. Kutzelnigg
The Physical Origin of the Chemical Bond.
in: Theoretical Models of Chemical Bonding. Part 2. The Concept of the Chemical Bond, p. 1, Ed. Z.B. Maksic, Springer Berlin/Heidelberg 1990
135. W. Kutzelnigg, U. Fleischer, M. Schindler
The IGLO-Method: Ab-initio Calculation and Interpretation of NMR Chemical Shifts and Magnetic Susceptibilities.
in: NMR Basic Principles and Progress, Vol. 23, p. 165-262, Springer Verlag, Berlin/Heidelberg 1991
136. W. Kutzelnigg, W. Klopper
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. I. General theory.
J. Chem. Phys. 94, 1985 (1991)
137. V. Termath, W. Klopper, W. Kutzelnigg
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. II. Second-order Møller-Plesset (MP2-R12) calculations on closed-shell atoms.
J. Chem. Phys. 94, 2002 (1991)
138. W. Klopper, W. Kutzelnigg
Wave functions with terms linear in the interelectronic coordinates to take care of the correlation cusp. III. Second-order Møller-Plesset (MP2-R12) calculations on molecules of first two atoms.
J. Chem. Phys. 94, 2020 (1991)
139. W. Klopper, R. Röhse,W. Kutzelnigg
CID and CEPA calculations with linear r12 terms.
Chem. Phys. Lett. 178, 455 (1991)
140. M. Bühl, N.J.R. Van Eikema Hommes, P. v.R. Schleyer, U. Fleischer, W. Kutzelnigg
Applications and Evaluations of IGLO Chemical Shift Calculations for Organolithium Compounds.
J. Am. Chem. Soc. 113, 2459 (1991)
141. W. Kutzelnigg
Error analysis and improvements of coupled-cluster theory.
Theoret. Chim. Acta 80, 349 (1991)
142. W. Kutzelnigg
The many-body perturbation theory of Brueckner and Goldstone.
in: Applied Many-Body Methods in Spectroscopy and Electronic Structure. p. 1, D. Mukherjee, ed., Plenum Press, New York 1992
143. F. Schmitz, W. Kutzelnigg
Quantenchemische Untersuchungen zum Problem stereochemisch aktiver Elektronenpaare.
in: Unkonventionelle Wechselwirkungen in der Chemie methodischer Elemente. Forschungsbericht Deutsche Forschungsgemeinschaft, VCH 1992
144. W. Kutzelnigg, J.D. Morgan III
Rates of convergence of the partial-wave expansions of atomic correlation energies.
J. Chem. Phys. 96, 4484 (1992)
144a. W. Kutzelnigg, J.D. Morgan III
Erratum to 144
J. Chem. Phys. 97, 8821 (1992)
145. W. Kutzelnigg
Does the polarization approximation converge for large R to a primitive or a symmetry-adapted wavefunction?
Chem. Phys. Letters 195, 77 (1992)
146. W. Kutzelnigg
Stationary perturbation theory. I. Survey of basic concepts.
Theoret. Chim. Acta 83, 263 (1992)
147. W. Kutzelnigg, Ch. van Wüllen, U. Fleischer, R. Franke, T. v. Mourik
The IGLO method. Recent developments.
in: Magnetic Shieldings and Molecular Structure. NATO ASI Series, Series C 386, 1414 (1993) ed. J.A. Tossel, Kluwer
148. R. Franke, W. Kutzelnigg
Perturbative relativistic calculations for one-electron systems in a Gaussian basis.
Chem. Phys. Letters 199, 561 (1992)
149. J. Noga, W. Kutzelnigg, W. Klopper
CC-R12, a correlation-cusp corrected coupled cluster method with a pilot application to the Be2 potential curve.
Chem. Phys. Letters 199, 497 (1992)
150. W. Kutzelnigg
Stationary perturbation theory. II. Electron correlation and its effect on properties.
Theoret. Chim. Acta 86, 41 (1993)
151. Ch. van Wüllen, W. Kutzelnigg
The MC-IGLO method.
Chem. Phys. Letters 205, 563 (1993)
152. J. D. Morgan III, W. Kutzelnigg
Hund’s rules, the alternating rule, and symmetry holes.
J. Phys. Chem. 97, 2425 (1993)
153. M. Jansen, F. Frick, W. Hoffbauer, A.R. Grimmer, U. Fleischer, W. Kutzelnigg
Bestimmung der Tensoren der 31P-chemischen Verschiebung von P4O6Sn mit n=O-4 und ihre Beziehungen zur Struktur.
Naturwiss. 80, 465 (1993)
154. R. Röhse, W. Klopper, W. Kutzelnigg
Configuration interaction calculations with terms linear in the interelectronic coordinate for the ground state of H3+. A benchmark study.
J. Chem. Phys. 99, 8830 (1993)
155. U. Fleischer, W. Kutzelnigg, A. Bleiber, J. Sauer
1H NMR chemical Shift and Intrinsic Acidity of Hydroxyl Groups. Ab Initio Calculations on Catalytically Active Sites and Gas-Phase Molecules.
J. Am. Chem. Soc. 115, 7833 (1993)
156. Ch. van Wüllen, W. Kutzelnigg
The IGLO Method. Ab-initio Calculation of Magnetic Susceptibilities and NMR Shielding Tensors (Chemical Shifts).
in: Methods and Techniques in Computational Chemistry: METECC-95, E. Clementi and G. Corongin, Eds., Cagliari 1995, p. 243
157. U. Fleischer, W. Kutzelnigg
IGLO Calculations of Phosphorus NMR Chemical Shifts.
in: Phosphorus, Sulfur, and Silicon Relat. Elem. 77, 105 (1993)
158. R. Born, H.W. Spiess, W. Kutzelnigg, U. Fleischer, M. Schindler
Conformational Effects on 13C-NMR Chemical Shifts of an Amorphous Polymer: An ab intio study by the IGLO method.
Macromolecules 27, 1500 (1994)
159. U. Fleischer, W. Kutzelnigg, P. Lazzeretti, V. Mühlenkamp
IGLO study of benzene and some of its isomers and related molecules. Search for evidence of the ring-current model.
J. Am. Chem. Soc. 116, 5298 (1994)
160. W. Kutzelnigg
Theory of the expansion of wave functions in a Gaussian basis.
Int. J. Quantum Chem. 51, 447 (1994)
161. W. Kutzelnigg, R. Franke, E. Ottschofski, W. Klopper
Relativistic Hartree-Fock based on direct perturbation theory.
in: New Challenges in Computational Quantum Chemsitry. p. 112, R. Broer, P.C.J. Aerts and P.S. Bagus ed., The University of Groningen 1994
162. R. Röhse, W. Kutzelnigg, R. Jaquet, W. Klopper
Potential energy surface of the H3+ ground state in the neighbourhood of the minimum with microhartree accuracy and vibrational frequencies derived from it.
J. Chem. Phys. 101, 2231 (1994)
163. K. Krüger, G. Grossmann, U. Fleischer, R. Franke, W. Kutzelnigg
Ab initio IGLO Calculations of 31P NMR Shielding Tensors of Thiophosphoryl Compounds. I. Dithiadiphosphetanes and Dithioxophosphoranes.
Magn. Reson. Chem. 32, 596 (1994)
164. D. Gudat, W. Hoffbauer, E. Niecke, W.W. Schoeller, U. Fleischer, W. Kutzelnigg
Phosphorus-31 Solid State NMR Study of Iminophosphines: Influence of Electronic Structure and Configuration of the Double Bond on Phosphorus Shielding.
J. Am. Chem. Soc. 116, 7325 (1994)
165. Ch. van Wüllen, U. Fleischer, W. Kutzelnigg
Comment on ’Theoretical calculations of the nuclear magnetic shielding tensors for the ethylenic carbon atoms in cyclopropenes’.
Mol. Phys. 81, 1373 (1994)
166. J. Noga, W. Kutzelnigg
Coupled cluster theory that takes care of correlation cusp by inclusion of linear terms in the interelecronic coordinates.
J. Chem. Phys. 101, 7738 (1994)
167. U. Fleischer, Ch. van Wüllen, W. Kutzelnigg
IGLO calculations of NMR chemical shifts in some silicon and phosphorus containing polycycles.
Phosphorus, Sulfur, and Silicon Relat. Elem. 93-94, 365 (1994)
168. U. Fleischer, K. Krüger, G. Grossmann, W. Kutzelnigg
Nuclear magnetic shielding tensors in phosphorus containing ring systems.A theoretical study.
Phosphorus, Sulfur, and Silicon Relat. Elem. 93-94, 217 (1994)
169. M. Bühl, W. Thiel, U. Fleischer, W. Kutzelnigg
Ab Initio Computation of 77Se NMR Chemical Shifts with the IGLO-SCF, the GIAO-SCF, and the GIAO-MP2 Methods.
J. Phys. Chem. 99, 4000 (1995)
170. W. Kutzelnigg, E. Ottschofski, R. Franke
Relativistic Hartree-Fock by means of stationary direct perturbation theory. I. General theory.
J. Chem. Phys. 102, 1740 (1995)
171. E. Ottschofski, W. Kutzelnigg
Relativistic Hartree-Fock by means of stationary direct perturbation theory. II. Ground states of rare gas atoms.
J. Chem. Phys. 102, 1752 (1995)
172. J. Noga, D. Tunega, W. Klopper, W. Kutzelnigg
The performance of the explicitly correlated coupled cluster method. I. The four-electron systems Be, Li-, and LiH.
J. Chem. Phys. 103, 309 (1995)
173. M. Quack, W. Kutzelnigg
Molecular Spectroscopy and Molecular Dynamics: Theory and Experiment.
Ber. Bunsenges. Phys. Chem. 99, 231 (1995)
174. U. Fleischer, F. Frick, A. R. Grimmer, W. Hoffbauer, M. Jansen, W. Kutzelnigg
31P MAS-NMR an Phosphoroxidsulfiden. Experimentelle Bestimmung und quantenchemische Berechnung der Tensoren der chemischen Verschiebung
Z. anorg. allg. Chem. 621, 2012 (1995)
175. W. Kutzelnigg
Convergence of expansions in a Gaussian basis. in: Strategies and Applications in Quantum Chemistry, p. 79, ed. M. Defranceschi and Y. Ellinger,
Kluwer, Dordrecht, 1996
176a. W. Kutzelnigg
Friedrich Hund und die Chemie
Angew. Chem. 108, 629 (1996)
176b. W. Kutzelnigg
Friedrich Hund and Chemistry
Angew. Chem. Int. Ed. Engl. 35, 573 (1996)
177. W. Kutzelnigg, J.D. Morgan III
Hund's rules
Z. Phys. D 36, 197 (1996)
178. Ch. van Wüllen, W. Kutzelnigg
Calculation of nuclear magnetic resonance shieldings and magnetic susceptibilities using multiconfiguration Hartree-Fock wave functions and local gauge origins
J. Chem. Phys. 104, 2330 (1996)
179. W. Kutzelnigg
Stationary direct perturbation theory of relativistic corrections
Phys. Rev. A 54, 1183 (1996)
180. W. Cencek, W. Kutzelnigg
Accurate relativistic energies of one- and two-electron systems using Gaussian wave functions
J. Chem. Phys. 105, 5878 (1996)
181. W. Kutzelnigg, U. Fleischer, Ch. van Wüllen
IGLO method for chemical shift tensor calculations
Encyclopedia of NMR, Vol. 1 , Ed. D.M. Grant, R.K. Harris, Willey, Chichester, 1996
182. W. Kutzelnigg, St. Vogtner
Extremal Electron Pairs
Int. J. Quantum Chem. 60, 235 (1996)
183. M. Kaupp, Ch. van Wüllen, R. Franke, F. Schmitz, W. Kutzelnigg
The Structure of XeF6 and of Compounds Isoelectronic with It. A Challenge to Computational Chemistry and to the Qualitative Theory of the Chemical Bond
J. Am. Chem. Soc. 118, 11939 (1996)
184. H. Müller, W. Kutzelnigg, J. Noga, W. Klopper
CH5+. The story goes on. An explicitly correlated coupled-cluster study
J. Chem. Phys. 106, 1863 (1997)
185. E. Ottschofski, W. Kutzenigg
Direct perturbation theory of relativistic effects for explicitly correlated wave functions: The He isoelectronic series
J. Chem. Phys. 106, 6634 (1997)
186. W. Kutzelnigg, D. Mukherjee
Normal order and extended Wick theorem for a multiconfiguration reference wave function
J. Chem. Phys. 107, 432 (1997)
187. W. Kutzelnigg
The adiabatic approximation. I. The physical background of the Born-Handy ansatz
Mol. Phys. 90, 909 (1997)
188. J. Noga, W. Klopper, W. Kutzelnigg
CC-R12: An Explicitly Correlated Coupled-Cluster Theory,
in: Recent Advances in Computational Chemistry 3, 'Recent Advances in Coupled-Cluster Methods', ed. by R. J. Bartlett, World Scientific, Singapore, p. 1 (1997)
189. W. Cencek, W. Kutzelnigg
Accurate adiabatic correction for hydrogen molecule using the Born-Handy formula
Chem. Phys. Lett. 266, 383 (1997)
190. H. Müller, W. Kutzelnigg, J. Noga
A CCSD(T)-R12 study of the ten-electron symstems Ne, F-, HF, H2O, NH3, NH4+ and CH4
Mol. Phys. 92, 535 (1997)
191. W. Kutzelnigg
Relativistic one-electron Hamiltonians 'for electrons only' and the variational treatment of the Dirac equation
Chemical Physics 225, 203 (1997)
192. W. Cencek, J. Rychlewski, R. Jaquet, W. Kutzelnigg
Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. I. Calculation of the potential points
J. Chem. Phys. 108, 2831 (1998)
193. R. Jaquet, W. Cencek, W. Kutzelnigg, J. Rychlewski
Sub-microhartree accuracy potential energy surface for H3+ including adiabatic and relativistic effects. II. Rovibrational analysis for H3+ and D3+
J. Chem. Phys. 108, 2837 (1998)
194. W. Kutzelnigg and D. Mukherjee
Cumulant expansion of the reduced density matrices
J. Chem. Phys. 110, 2800 (1999)
195. W. Kutzelnigg
Kann man wissenschaftliche Leistung messen?
Nachrichten aus Chemie, Technik und Laboratorium, 46, 826 (1998)
195a. W. Kutzelnigg, A. Maelicke
Nobel Prizes for chemistry and medicine 1998
Nachrichten aus Chemie, Technik und Laboratorium, 46, 1040 (1998)
196. H. Müller, R. Franke, S. Vogtner, R. Jaquet, W. Kutzelnigg
Toward spectroscopic accuracy of abinitio calculations of vibrational frequencies and related quantities: a case study of the HF molecule
Theoret. Chem. Acc. 100, 85 (1998)
197. W. Kutzelnigg
Almost variational coupled cluster theory
Mol. Phys. 94, 65 (1998)
197a. W. Kutzelnigg
Ab initio calculation of NMR shielding tensors with applications in structural chemistry
J. Mol. Struct.: THEOCHEM 463, 200 (1999)
198. W. Kutzelnigg
Effective Hamiltonians for degenerate and quasi-degenerate direct perturbation theory of relativistic effects
J. Chem. Phys. 110, 8283 (1999)
199. W. Kutzelnigg and P. von Herigonte
Electron correlation at the dawn of the 21st century
Adv. Quantum Chem., 36, 186 (1999)
200. W. Kutzelnigg
Relativistic Corrections to Magnetic Properties
J. Comp. Chem. 20,1199 (1999)
201. W. Klopper, W. Kutzelnigg, H. Müller, J. Noga,. St. Vogtner
Extremal Electron Pairs. Application to Electron Correlation, Especially the R12 Method
Topics in Current Chemistry 203, 21 (1999)
202. W. Kutzelnigg
Perspective on 'Quantum Mechanics of Many-Electron Systems' , by P. A. M. Dirac [Proc. Roy. Soc. A123, 714 (1929)]
Theoret. Chem. Acc., 103, 182 (2000)
203. W. Kutzelnigg and W. Liu
Relativistic MCSCF by means of quasidegenerate direct perturbation theory. I. Theory
J. Chem. Phys., 112, 3540 (2000)
204. W. Liu, W. Kutzelnigg and Ch. van Wüllen
Relativistic MCSCF by means of quasidegenerate direct perturbation theory. II. Preliminary applications
J. Chem. Phys., 112, 3559 (2000)
205. H. Müller and W. Kutzelnigg
CC-R12 calculations on the lowest stationary points of the H5+ energy surface
Phys. Chem. Chem. Phys, 2, 2061 (2000)
206. W. Kutzelnigg and D. Mukherjee
Direct determination of the cumulants of the reduced density matrices
Chem. Phys. Letters, 317, 567 (2000)
207. D. Mukherjee and W. Kutzelnigg
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulants.
J .Chem.Phys. 114, 2047 (2001)
207a. D. Mukherjee and W. Kutzelnigg
Erratum:"Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. I. The equations satisfied by the density cumulants."
J .Chem.Phys. 114, 8226 (2001)
208. W. Kutzelnigg and D. Mukherjee
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. II. Spinfree formalism
J .Chem.Phys. 116, 4787 (2002)
209. W. Kutzelnigg
Perturbation Theory of Relativistic Effects,
Theoretical and Computational Chemistry 11 (in Relativistic Electronic Structure Theory. Part I. Fundamentals), 664 (2002)
edited by P. Schwerdtfeger, (Elsevier, Amsterdam, 2002)
210. E. Cances, M. Defranceschi, W. Kutzelnigg, C. Lebris, Y. Maday,
Computational Quantum Chemistry: a Primer,
in Handbook of Numerical Analysis, 10, 3 (2003)
edited by J. P. Lions, (Elsevier, Amsterdam, 2003)
211. W. Kutzelnigg
Diamagnetism in Relativistic Theory
Phys. Rev. A 67, 032109 (2003)
212. W. Kutzelnigg
n-Electron Problem and its Formulation in terms of k-particle Density Cumulants
Int. J. Quantum Chem. 95, 404 (2003)
213. W. Kutzelnigg
Theory of Electron Correlation.
From: Progress in Theoretical Chemistry and Physics 13, (Explicitly Correlated Wave Functions in Chemistry and Physics), p. 3
edited by J.Rychlewski, (Kluwer, Dordrecht, 2003)
214. W. Kutzelnigg
Direct Perturbation Theory of Relativistic Effects,
From: Progress in Theoretical Chemistry and Physics 13, (Explicitly Correlated Wave Functions in Chemistry and Physics), p. 275
edited by J.Rychlewski, (Kluwer, Dordrecht, 2003)
214a. W. Kutzelnigg
Buchbesprechung
No Time to be Brief. A Scientific Biography of Wolfgang Pauli. Von Charles P. Enz
Angew. Chemie 116, 1482 (2004)
214b. W. Kutzelnigg
Book Review
No Time to be Brief. A Scientific Biography of Wolfgang Pauli. By Charles P. Enz
Angew. Chem. Int. Ed. 43, 1457 (2004)
215. W. Kutzelnigg and D. Mukherjee
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. III. Systems of noninteracting electrons
J. Chem.Phys. 120, 7340 (2004)
216. W. Kutzelnigg and D. Mukherjee
Irreducible Brillouin conditions and contracted Schrödinger equations for n-electron systems. IV. Perturbative analysis
J. Chem.Phys. 120, 7350 (2004)
217. W. Kutzelnigg
H. C. Longuet-Higgins und J. A. Pople: Theoretische Chemie
Angew. Chem. 116, 2796 (2004)
217a. W. Kutzelnigg
H. C. Longuet-Higgins and J. A. Pople: Theoretical Chemistry
Angew. Chem. Int. Ed. 43, 2740 (2004)
218. W. Kutzelnigg
Fundamentals of nonrelativistic and relativistic theory of NMR and EPR parameters
From: Calculation of NMR and EPR parameters, p. 43 (2004)
edited by M. Kaupp, M. Bühl, and V.G. Malkin, (Wiley-VCh, Berlin, 2004)
219. D. Mukherjee and W. Kutzelnigg
Some comments on the coupled cluster with generalized singles and doubles (CCGSD) ansatz
Chem. Phys. Lett. 397, 174 (2004)
220. W. Kutzelnigg and D. Mukherjee
Minimal parametrization of an n-electron state
Phys. Rev. A 71, 022502 (2005)
221. W. Kutzelnigg
Hans Bethe (1906-2005) und die Ligandenfeldtheorie
Angew. Chem. 117, 3866 (2005)
221a. W. Kutzelnigg
Hans Bethe (1906-2005) and Ligand Field Theory
Angew. Chem. Int. Ed. 44, 3800 (2005)
222. W. Kutzelnigg and W. Liu
Quasirelativistic theory equivalent to fully relativistic theory
J. Chem. Phys. 123, 241102 (2005)
223. W. Kutzelnigg and W. Liu
Quasirelativistic theory. I. Theory in terms of a quasi-relativistic operator
Mol. Phys. 104, 2225 (2006)
224. W. Kutzelnigg
Density functional theory in terms of a Legendre transformation for beginners
J. Mol. Struct. THEOCHEM 768, 163 (2006)
225. W. Kutzelnigg and W. Liu
Response to "Comment on 'Quasirelativistic theory equivalent to fully relativistic theory'" [J. Chem. Phys. 123, 241102 (2005)]
J. Chem. Phys. 125, 107102 (2006)
226. W. Kutzelnigg
Density-cumulant functional theory.
J. Chem. Phys. 125 , 171101 (2006)
227. W. Kutzelnigg
Density functional theory (DFT) and ab-initio quantum Chemistry (AIQC). Story of a difficult partnership.
Lecture notes on computer and computer science (Brill, Leiden) 6 , 23 (2006)
228. W. Kutzelnigg and R. Jaquet
Explicitly correlated potential energy surface of H3+, including relativistic and adiabatic corrections
Phil. Trans. Roy. Soc. London A 364 , 2855 (2006)
229. W. Kutzelnigg
What I like about Hueckel theory.
J. Comput. Chem. 28 , 25 (2007)
230. W. Liu and W. Kutzelnigg
Quasirelativistic theory. II. Theory at matrix level
J. Chem. Phys. 126, 114107 (2007)
231. W. Kutzelnigg
Completeness of a kinetically balanced Gaussian basis
J. Chem. Phys. 126 , 201103 (2007)
232. W. Kutzelnigg and D. Mukherjee
Generalized Normal Ordering, Irreducible Brillouin conditions and Contracted Schrödinger Equations.
Adv. Chem. Phys. 134 , 293 (2007)
233. W. Kutzelnigg
Which masses are vibrating or rotating in a molecule?
Mol. Phys. 105, 2627 (2007)
234. R. Jaquet, W. Kutzelnigg
Non-adiabatic theory in terms of a single potential energy surface. The vibration-rotation levels of H2+ and D2+ .
Chem. Phys. 346, 69 (2008)
235. W. Kutzelnigg, W.Liu
Matrix formulation of direct perturbation theory of relativistic effects in a kinetically balanced basis
Chem. Phys. 349, 133 (2008)
236. W. Kutzelnigg
The principle-quantum-number (and the radial-quantum-number) expansion of the correlation energy of two-electron atoms.
Phys. Chem. Chem. Phys. 10, 3460 (2008)
237. W. Kutzelnigg
Relativistic corrections to the partial wave expansion of two-electron atoms.
Int. J. Quantum Chem. 108, 2280 (2008)
238. W. Kutzelnigg and W. Liu
Relativistic theory of nuclear magnetic resonance parameters in a Gaussian basis representation.
J. Chem. Phys. 131, 044129 (2009)
239. W. Kutzelnigg
How many-body perturbation theory (MBPT) has changed quantum chemistry.
Int. J. Quantum Chem. 109, 3858 (2009)
240. W. Kutzelnigg
The periodic table. Its story and its significance. (Book review)
Int. J. Quantum Chem. 110, 1443 (2010)
241. W. Kutzelnigg, K. R. Shamasundar, D. Mukherjee
Spinfree formulation of reduced desity matrices, density cumulants, and generalized normal ordering.
Mol. Phys. 108, 433 (2010)
242a. W. Kutzelnigg
Björn O. Roos (1937-2010)
Angew. Chem. 122, 4430 (2010)
242b. W. Kutzelnigg
Björn O. Roos (1937-2010)
Angew. Chem. Int. Ed. 49, 4334 (2010)
243. W. Kutzelnigg
An alternative hierarchy of electron correlation beyond the electron-pair approximation.
J. Phys. Chem. A 114, 8913 (2010)
244. W. Kutzelnigg
'Unconventional aspects of coupled-cluster theory' in 'Recent progress in coupled cluster methods', P. Carsky et al. ed., Springer, 2010
245. A. Simmonett, J. Wilke, H.F. Schaefer III, and W. Kutzelnigg
Density Cumulant Functional Theory: First Implementation and Benchmark Results for the DCFT-06 Model.
J. Chem. Phys. 133, 174122 (2010)
246. Q. Sun, W. Liu, W. Kutzelnigg
Comparison of restricted, unrestricted, inverse, and dual kinetic balances for four-component relativistic calculations
Theor. Chem. Acc. 129, 423 (2011)
247. W. Kutzelnigg
Rate of Convergence of Basis expansions in Quantum Chemistry.
AIP conference proceedings 1504, 15 (2012)
248. W. Kutzelnigg
Solved and Unsolved Problems in Relativistic Quantum Chemistry.
Chem. Phys. 395, 16 (2012)
249. W. Kutzelnigg
Separation of strong (bond-breaking) from weak (dynamical) correlation
Chem. Phys. 401, 119 (2012)
250. W. Kutzelnigg, H. Fleischer, Ch. van Wüllen
Shielding calculations: IGLO method
Encyclopedia of NMR, Vol. 8, p. 4425, 2012, Ed. R.K. Harris, R.E. Wasglishen, John Willey & Sons, Ltd. Chichester, UK
251. W. Kutzelnigg
Expansion of a wave function in a Gaussian basis. I. Local vs. global approximation.
Int. J. Quantum Chem. 113, 203 (2013)
252. A.Yu. Sokolov, H.F. Schaefer III, W. Kutzelnigg
Density cumulant functional theory form a unitary transformation: N-representability, three-particle correlation effects, and application to O4+
J. Chem. Phys. 141, 074111 (2014)
