From chemistry-request@ccl.net Fri Feb  6 14:48:50 2004
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From: "weiz" <weiz!at!mail.rochester.edu>
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To: chemistry!at!ccl.net
Subject: about using different methods to calculate the frequency in GAUSSIAN
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Hi all:

I need to calculate the frequency of a hydrogen bonded dimer,when I used
the DFT method,the frequency is overestimated,are there any method which
can give a good evaluation for the frequency? what about the MP2?

Wei


From chemistry-request@ccl.net Fri Feb  6 14:42:39 2004
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Date: Fri, 6 Feb 2004 11:49:27 -0800
From: "wei zhuang" <weiz=at=mail.rochester.edu>
To: "chemistry" <chemistry=at=ccl.net>
Subject: help about gaussian
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Hi,All:

I want to do a geometry optimization and frequency calculation of a small organic molecule surrounded by a distribution of partial charges.I get this configuration from a MD simulation using charmm. and the partial charges are actually used to represent the effect of the solvent to the molecule.

now I have to decide how to choose the partial charges,the simplest way of course,is to the partial charges from the charmm force field directly.can anyone give me a comment about what is the problem of it, and also,what are other possible way to determine to partial charges?

thank you very much.
 				

!!!!!!!!!!!!!!!!wei zhuang
!!!!!!!!!!!!!!!!weiz=at=mail.rochester.edu
!!!!!!!!!!!!!!!!!!!!2004-02-06