&INFO isolated hydrogen molecule. calculate some properties. NOTE: to include the virtual orbital, we need to read the restart from the KS-energies calculation and set STATES to 2. &END &CPMD PROPERTIES RESTART WAVEFUNCTION COORDINATES WANNIER REFERENCE 4.0 4.0 4.0 WANNIER WFNOUT ALL &END &PROP LOCALIZE DIPOLE MOMENT PROJECT WAVEFUNCTION POPULATION ANALYSIS MULLIKEN &END &SYSTEM SYMMETRY 1 ANGSTROM STATES 2 CELL 8.00 1.0 1.0 0.0 0.0 0.0 CUTOFF 70.0 &END &DFT FUNCTIONAL LDA &END &ATOMS *H_MT_LDA.psp LMAX=S 2 4.371 4.000 4.000 3.629 4.000 4.000 &END &BASIS PSEUDO AO 1 0 &END