AMBER Archive (2005)

Subject: RE: AMBER: About Gaussian Key Words

From: Vineet Pande (pande_vineet_at_hotmail.com)
Date: Thu Apr 07 2005 - 03:36:04 CDT

Follow the link which explains many fundamentals:
http://www.cup.uni-muenchen.de/oc/zipse/compchem/pop/mk.html
Cheers
Vineet

>Dear Amber Users,
>
>I am trying to make the charges of new molecules in the same condition as
>ff03 charges.
>
>I understand that I should use the besis sets of HF/6-31G** and
>B3LYP/ccpVTZ for the geometry optimizations and single-point calculations,
>respectively.
>
>And I understand that the IEFPCM method and the Gaussian key word of
>EPS=4.0 should be required only to the single-point calculations.
>
>(I referred to the paper of J Comput Chem 24: 1999-2012, 2003)
>
>
>But I still have any question for the Gaussian key words.
>
>1. Which Gaussian key words of iop options should I use?
>2. What values should I use for the RSOLV, DENSITY and EPSINF?
>3. Are my Gaussian keywords correct?
>
>My Gaussian key words is as following:
>Geometry optimizations : #p opt hf/6-31g(d,p) iop(2/11=1)
>Single-point calculations : #p rb3lyp/cc-pvtz Geom=checkpoint SCF=tight
>Test Pop=mk iop(2/11=1,6/33=2) SCRF=(IEFPCM,Read) guess=read *(EPS=4.0
>(in the PCM input section))
>
>
>I'd appreciate it if any one could tell me the recommendatory key words.
>
>
>Thank you very much.
>
>
>Best wishes,
>
>
>Daisuke
>
>
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