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Re: EDSHFT parameter in XMCQDPT2 calculations

Alexei Popov
alexei.a.popov@gmail.com


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

[ This message was edited on Sat Nov 28 '15 at 9:50pm by the author ]


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