Firefly and PC GAMESS-related discussion club


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



Re^2: EDSHFT parameter in XMCQDPT2 calculations

GrEv
grevgen13@gmail.com


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,
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


[ Previous ] [ Next ] [ Index ]           Mon Nov 30 '15 6:05pm
[ Reply ] [ Edit ] [ Delete ]           This message read 269 times