Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re^7: Starting virtual orbitals for MCSCF

Alex Granovsky

Dear Pavel,

>I am looking a way to generate symmetry adapted NBO type orbitals as starting orbitals for MCSCF. I found AONBO keyword works fine and i can see NBO orbitals in a PUNCH file. Is there any way i can punch NLMO orbitals by using AONLMO or strictly speaking all orbitals from


> They are in the OUTPUT file but not in PUNCH file. If it is a limitation, could please add this request  to your list "TODO".

It is impossible to punch them at present but I can add this to our to do list.

Kind regards,

[ Previous ] [ Next ] [ Index ]           Wed Mar 19 '14 8:28pm
[ Reply ] [ Edit ] [ Delete ]           This message read 613 times