How to print more orbitals in DFT?
P.J.Knowles at bham.ac.uk
Tue Jan 20 05:27:24 GMT 2004
will print occupied orbitals plus the lowest 4 unoccupied in each
At Mon, 19 Jan 2004 19:29:19 -0800, Li, Jun wrote:
> 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.
> Jun Li
Prof. Peter J. Knowles
Email P.J.Knowles at bham.ac.uk Phone +44-121-414-7472 Fax +44-121-414-7471
School of Chemistry, University of Birmingham, Birmingham, B15 2TT, UK
>From 1st April 2004:
School of Chemistry, Cardiff University, PO Box 912, Cardiff CF10 3TB, UK
Email KnowlesPJ at Cardiff.ac.uk WWW http://www.cardiff.ac.uk/chemy
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