[molpro-user] inconsistency counterpoise calculations

[Hoffman, Gerald]

I am using the Stuttgart ECPs and basis sets to perform some calculations on XeCl2.  I have discovered that when the counterpoise calculation is performed on Xe more than once in the same job, different answers result.  (I'll note I'm including the core polarization potential for Xe.)  The resulting energies of the two are compared below:

    First (Hartrees)                           Second (Hartrees)

RHF                                   -15.444299937128                       -15.328971779916

MRCI                                 -15.613486940898                        -15.479326371374

The pertinent portion of the input file is below:


symmetry,x,y

orient,noorient;


geometry={

Xe   0.0000   0.0000   0.0000

Cl1 -xcoord   0.0000   zcoord

Cl2  xcoord   0.0000   zcoord

}


cpp,init,1;

Xe,1,0.8345,,,0.97391;


cpp,add,-1;


dummy,Cl1;

dummy,Cl2;


cpp,init,1;

Xe,1,0.8345,,,0.97391;


{hf;wf,8,1,0;occ,2,1,1,0;}


{multi;

occ,2,1,1,0;

wf,8,1,0;

maxiter,40;}


symmetry,x,y

orient,noorient;


{ci;wf,8,1,0;}


geometry={

Xe   0.0000   0.0000   0.0000

Cl1 -xcoord   0.0000   zcoord

Cl2  xcoord   0.0000   zcoord

}


cpp,init,1;

Xe,1,0.8345,,,0.97391;


cpp,add,-1;


dummy,Cl1;

dummy,Cl2;


cpp,init,1;

Xe,1,0.8345,,,0.97391;


{hf;wf,8,1,0;occ,2,1,1,0;}


{multi;

occ,2,1,1,0;

wf,8,1,0;

maxiter,40;}


{ci;wf,8,1,0;}

I would greatly appreciate it if someone could tell me how to modify this input in order to obtain consistent energies.

Thank you.

Gerry Hoffman


Gerald J. Hoffman, Ph. D.

Associate Professor of Chemistry

Edinboro University of Pennsylvania

230 Scotland Road

Edinboro, PA 16444



814-732-2813



ghoffman at edinboro.edu<mailto:ghoffman at edinboro.edu>


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