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

Alex Granovsky
gran@classic.chem.msu.su


Hello,

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

http://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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