Firefly and PC GAMESS-related discussion club

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

Re: MP2 Natural orbitals for non RHF?

Alex Granovsky

Dear Pasha,

this is indeed impossible to do at present.
Properties are the part of gradient program which is not available yet.

All the best,

On Sun Sep 16 '12 7:15am, Solntsev Pasha wrote
>Dear friends.

>What is a correct syntax to get MP2 natural orbitals for UHF/ROHF wave function? I tried
>$MP2 ncore=0 method=1 mp2prp=.t. direct=.t. $end
>for RUNTYP=energy. The system is dublet. But no luck. It seems properties can't be generated for non RHF wavefunction or i missed something.

>Thank you.


[ Previous ] [ Next ] [ Index ]           Sun Sep 16 '12 4:58pm
[ Reply ] [ Edit ] [ Delete ]           This message read 1003 times