AMBER Archive (2005)

Subject: AMBER: About Gaussian Key Words

From: Katagiri Daisuke (k-dai_at_graduate.chiba-u.jp)
Date: Wed Apr 06 2005 - 22:10:12 CDT

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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