Re: CCL:BSSE correction for water trimer

 Dear Yan,
 Thanks for your response, but I need the z-matrix for trimer.
 In dimer we are specifying two types according to two water molecules.
 What will be designation in case of trimer ?
 Thanks in advance,
 Bhabani
 --------------------------------------------------------------------------
 On Fri, 17 Sep 2004, Yan Zhao wrote:
 > 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.
 >
 >
 > ____________________________________________________________________
 >
 > %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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