I do NBO calculation for NKX-2553. I want to calculate total resonance energy from second order energy lowering. How can I do it?
Dear Mina Ghane,
Give the detailed describtion about your problem. your question is somewhat confusing. what does Total decalization you means for?
thanks Mr.karthich,I want to evaluate resonance energy for NKX-2553 from NBO results, how can i do it???
Dear Mina Ghane,
I think that NBO deletion analysis can help you. For G03 and G09 include "POP=NBODEL" keyword in route section, and at the end of input:
-- end of input --
-- Black Line --
$NBO DEL$
$DEL NONSTAR END$
-- Black Line --
"NONSTAR" keyword deletes all non-lewis NBOs. Thus you can obtain the energy corresponding to "Lewis stucture", the difference between the original energy and Lewis energy gives the energy corresponding to delocalization or resonance (non-Lewis) . The output shows this with the name of "Energy change" as follow:
----------------------------------------------------------------------------
Energy of deletion : -xxx.xxxx
Total SCF energy : -yyy.yyyy
-------------------
Energy change : z.zzz a.u., zzz.zzz kcal/mol
----------------------------------------------------------------------------
Kind regards
Hi mina,
I do agree with Mr.Maximiliano Martínez-Cifuentes answer it alone will help you and nothing more is required.
best wishes......
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