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Re^2: RSURFACE: MCSCF optimization followed by PT2?

Alex Granovsky
gran@classic.chem.msu.su


Dear Bernhard,

In other words, you need to prepare your input as if it were a regular
MCSCF surface scan, set MPLEVL to 2, provide desired XMCQDPT input
group, and specify runtyp=rsurfx.

Hope this helps,
Alex



On Wed Jul 5 '17 11:07pm, Alex Granovsky wrote
----------------------------------------------
>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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