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GrEv
grevgen13@gmail.com

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,
Evgeniy

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,
>>Evgeniy