AMBER Archive (2005)

Subject: Re: AMBER: About Gaussian Key Words (fwd)

From: duan_list_at_albert.genomecenter.ucdavis.edu
Date: Thu Apr 07 2005 - 18:09:25 CDT

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_at_scripps.edu [mailto:owner-amber_at_scripps.edu] On Behalf
Of Katagiri Daisuke
Sent: Wednesday, April 06, 2005 8:10 PM
To: amber_at_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

-----------------------------------------------------------------------
The AMBER Mail Reflector
To post, send mail to amber_at_scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo_at_scripps.edu