How to print more orbitals in DFT?
Jun.Li at pnl.gov
Tue Jan 20 03:29:19 GMT 2004
Does anyone know how to print the unoccupied orbitals in a MOLPRO DFT
calculation? I briefly checked the manual but could not find a clue.
The "print" key that allows printing orbitals in non-DFT methods has a
different meaning in DFT (for grid printing) and the global "gprint,
orbitals" can only print the occupied MOs for a DFT calculation.
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