second order perturbation no LV?

second order perturbation no LV?

Postby leozhaomin » Tue Nov 10, 2015 8:49 am

Hi,
I am just wondering, is there anyway to inactivate the use of "LV (lone vacancy)" in the second order perturbation for the conjugated molecules?
I was trying to compute the energy contribution from conjugation, for example LP -> BD*(2) of the same molecule but in different conformations. It automatically switch from LP -> BD*(2) to LP -> LV for certain conformations and gives incredibly high energy value for LP->LV.
Thanks
Leo
leozhaomin
 
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