Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

Re: EDSHFT parameter in XMCQDPT2 calculations

Alexei Popov

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,

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

[ Previous ] [ Next ] [ Index ]           Sat Nov 28 '15 9:50pm
[ Reply ] [ Edit ] [ Delete ]           This message read 246 times