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AMBER Archive (2004)Subject: Re: AMBER: A Question about RESP
From: Jiten (jiten_at_postech.ac.kr)
Hai,
You forget to put pop=mk in the Guassian input line. As as result there is no esp point in your gaussian output file and you do not see anything in your esp.out file. I am not dure if you need to use 6-31G** (Normally 6-31G* is sufficient for resp charge fitting)
You can try the following
Iop(6/42) can be varied from 5 10 17 depennding on the size of your molecule. As your molecules has only 17 atoms you can use 17. pop=(Minimal,MK) --- > Minimal is optional. I think it is teh default.
I hope it helps,
Jiten
Hi, Jiten
Thanks again!
Ming-Hsun Ho
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