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Re^2: Some general questions on CP-MCSCF and options related to computing 2e-integrals

GrEv
grevgen13@gmail.com


Dear Alex,

Thanks for your response. I guess, the answer to the second question is 'yes', isn't it.

Best regards,
Evgeniy

On Tue Apr 25 '17 3:16pm, Alex Granovsky wrote
----------------------------------------------
>Hello,

>As to SA-MCSCF gradients, I published a short paper on this:

>http://aip.scitation.org/doi/pdf/10.1063/1.4938169http://aip.scitation.org/doi/pdf/10.1063/1.4938169

>Kind regards,
>Alex Granovsky
>
>
>
>On Tue Apr 25 '17 2:23pm, GrEv wrote
>------------------------------------
>>Hello,

>>I am interested in details of gradient calculations in the case of SA-MCSCF. Usually CP-MCSCF equations should be solved to get gradients for a particular state in the case of its SA-MCSCF description. Is this avoided in FF through the use of semi-numerical differentiation over the weight?

>>Another general question, is 'fastints' still used (on) for inttyp=hondo? This is somehow unclear from the manual.

>>Thanks!

>>Best regards,
>>Evgeniy


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