Re: AMBER: A Question about RESP

From: Jiten <jiten.postech.ac.kr>
Date: Sun, 7 Mar 2004 11:54:52 +0900

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
# hf(or b3lyp)/6-31g* 5d pop=(Minimal,MK) IOp(6/33=2, 6/41=10, 6/42=14)

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
  ----- Original Message -----
  From: Ming-Hsun Ho
  To: amber.scripps.edu
  Sent: Sunday, March 07, 2004 12:28 AM
  Subject: Re: AMBER: A Question about RESP


  Hi, Jiten
  Thanks for your help!
  The Gaussian98 output file is http://www.chem.ntnu.edu.tw/gla_xray_sp_z.log
  I can use it for generating *.ac, *resp1.in and *resp2.in well,
  so I think that the Gaussian98 output file is ok.
  But I still need your check again!

  Thanks again!

  Ming-Hsun Ho

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Received on Sun Mar 07 2004 - 03:53:00 PST
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