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.scripps.edu
To unsubscribe, send "unsubscribe amber" to majordomo.scripps.edu
Received on Thu Apr 07 2005 - 04:53:00 PDT
