How to print more orbitals in DFT?
Li, Jun
Jun.Li at pnl.gov
Tue Jan 20 03:29:19 GMT 2004
Dear All,
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.
Thanks.
Jun Li
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20040119/ce6adbad/attachment.html>
More information about the Molpro-user
mailing list