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