Dear Katagiri:
At the dft stage, you can use,
#SCRF=(IEFPCM, Solvent=13)
The main difference between EPS=4.0 and Solvent=13 is the solvent
(probe) radius. By default, Gaussian uses water radius. In a sense,
EPS=4.0 actually mimicks a solvent that is neither water nor ethyl. Its
polarization effect is close to water instead.
Good luck!
yong duan
-----Original Message-----
From: owner-amber.scripps.edu [mailto:owner-amber.scripps.edu] On Behalf
Of Katagiri Daisuke
Sent: Wednesday, April 06, 2005 8:10 PM
To: amber.scripps.edu
Subject: AMBER: About Gaussian Key Words
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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Received on Fri Apr 08 2005 - 00:53:00 PDT
