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Re^2: EDSHFT parameter in XMCQDPT2 calculations


Dear Alexei,

Thanks for your reply. OK, what difference in general one would expect
for the transition energy calculated with and without the recommended EDSCHFT,
which is 0.02. In my case I get the difference of about 0.1 eV.
Is that acceptable/normal in general?

Best regards,

On Sat Nov 28 '15 9:50pm, Alexei Popov wrote
>Dear Evgeniy,

>this is not true in general. Think of ISA shift as a parameter
>of the nonlinear interpolation between Heff(0+1+2) and Heff(0+1)

>Best regards,
>Alexei Popov
>On Fri Nov 27 '15 6:06pm, GrEv wrote
>>Dear All,

>>A short question: am I right that setting the EDSHFT parameter in XMCQDPT2 calculations
>>leads to a (artificial) blue shift of the transition energy compared to EDSHFT=0.0; the larger EDSCHFT is the larger is the shift.

>>Best regards,

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