[AMBER] help in resp charge

From: Robin Jain <robinjain.chem.gmail.com>
Date: Sat, 18 Jul 2015 12:46:50 +0530

Dear all,
For resp charge fitting, i have some confusion
1. Should i use this

#HF/6-31G* SCF=tight TEST Pop=MK iop(6/33=2) iop(6/42=6) opt

Or

#opt b3lyp/6-311+g(d,p) geom=connectivity iop(6/33=2, 6/42=10, 6/41=10)
pop=mk scf=tight test


Which one is better and correct and what is your opinion and suggestion in
this regard. 

-- 
Robin Jain
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Received on Sat Jul 18 2015 - 00:30:02 PDT
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