Subject: Re: CCL:BSSE correction for water trimer

From: Yan Zhao <yzhao~at~chem.umn.edu>
Date: Fri, 17 Sep 2004 19:19:42 CDT

On 17 Sep 2004, Bhabani Shankar Mallik phd chm wrote:
> 
> Dear All,
> 
> Can anyone tell , how to use the counterpoise keyword and other options
in
> z-matrix of water trimer to calculate BSSE correction in G03 ? It will be
> greatly appreciated if someone could provide me with the z-matrix for
> this.
> 
> It is possible to calculate BSSE by step by step method.But I want to
> calculate using counterpoise keyword in G03.SO that in output file
> I will have BSSE =******** and corrected energy = *******
> 
> Thanks in advance,
> Bhabani
> 
> 
Example: 

Input file for MPW1B95/DIDZ optimization for water dimer with couterpoise
correction turned on.

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%mem=500mb
#mpwb95/6-31+g(d,p) iop(3/76=0690003100)
 opt=maxcycle=50 scf=(xqc,tight) counterpoise=2

(H2O)2

0   1
 O, 0.0, 0.0, 0.0, 1
 H,1,B1, 1
 H,1,B2,2,A1,1
 O,1,MRe,3,A2,2,D1,0,2
 H,4,B4,1,A3,3,D2,0,2
 H,4,B5,1,A4,3,D3,0,2
      Variables:
 B1=0.96926859
 B2=0.95934099
 MRe=2.86873849
 B4=0.96121628
 B5=0.96121804
 A1=105.91790472
 A2=110.09138901
 A3=111.75488947
 A4=110.84265915
 D1=0.25786221
 D2=-120.99809649
 D3=120.90898203

___________________________________________________________________

***************************************
Yan Zhao     yzhao~at~chem.umn.edu
Smith Hall 232      (612)-625-5311
Department of Chemistry
University of Minnesota
207 Pleasant St SE
Minneapolis, MN 55455
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