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Re: RSURFACE: MCSCF optimization followed by PT2?

Alex Granovsky
gran@classic.chem.msu.su


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,
Alex






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,
>Bernhard
>


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