Firefly and PC GAMESS-related discussion club

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

Re: RSURFACE: MCSCF optimization followed by PT2?

Alex Granovsky

Dear Bernhard,

runtyp=rsurfx works similarly to regular runtyp=rsurface with a few exceptions.

First, CITYP is forsibly set to NONE, and MPLEVL is set to 0;
and a constrained geometry optimization is performed.

When done, CITYP and MPLEVL are restored to their initial values
and a single point energy is computed.

These steps are repeated in the scan loop.

Hope this helps.

Kind regards,

On Tue Jul 4 '17 6:15pm, Bernhard Dick wrote
>I wonder whether it is possible to make a relaxed surface scan with a MCSCF wavefunction, and do a many body perturbation calculation for each point after convergence of the geometry optimization. I though I had seen that somewhere, but can not find it.

>Also, in the manual a RUNTYP=RSURFX is mentioned, but nowhere explained. The option is accepted, but what are the properties of this mode?

>best regards,

[ Previous ] [ Next ] [ Index ]           Wed Jul 5 '17 11:07pm
[ Reply ] [ Edit ] [ Delete ]           This message read 429 times