[molpro-user] A question about density-fitting in SAPT

Glen Jenness grj3+ at pitt.edu
Mon May 4 15:18:44 BST 2009

```Cong,
The problem is that you didn't specify the jkfit basis set in your basis
input area.  So if you wanted to use aug-cc-pVDZ (just as an example) your
basis input area should look something like:

basis={
default,avdz
set,jkfit
default,vtz/jkfit
set,mp2fit
default,avdz/jkfit
}

So if your basis is avxz (where x=d,t,q etc.) then jkfit is v(x+1)z and
mp2fit is avxz.

Glen

> Dear everyone,
>
>  Hello!
>
>  I have a question about density-fitting in SAPT in molpro 2006,
> according to the manual,
> http://www.molpro.net/info/current/doc/manual/node410.html
>
> "For this one may use the input:
>
> {sapt;intermol,ca=\$ca,cb=\$cb,fitlevel=3
> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
> "
>
> Suppose "this one" refer to
> http://www.molpro.net/info/current/doc/manual/node407.html
>
> therefore I made such an input
> *********************************************************************
> r=5.6
> geometry={nosym; he1; he2,he1,r}
> basis=avqz
>
> !wf records
> ca=2101.2
> cb=2102.2
>
>
> !monomer A
> dummy,he2
> {hf; save,\$ca}
> sapt;monomerA
>
> !monomer B
> dummy,he1
> {hf; start,atdens; save,\$cb}
> sapt;monomerB
>
> !interaction contributions
> {sapt;intermol,ca=\$ca,cb=\$cb,fitlevel=3
> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
> *********************************************************************
>
> The output tells me
>
> ***************************
>  PROGRAM * SAPT      Authors: A. Hesselmann, G. Jansen, 2003
>
>  (Calculation of intermolecular interaction energy contributions
>  for single-determinant wave-functions)
>
>  Monomer A wave function in record             2101.2
>  Monomer A electrostatic potential in record   1001.3
>  Monomer B wave function in record             2102.2
>  Monomer B electrostatic potential in record   1002.3
>  Overlap matrix in record                      1000.3
>
>  Factor for nonlocal exchange:    1.000000
>  Print factor:   0
>  Density fitting level:   3
>  Level of calculation:    3
>
>  CPKS solver:    1
>  CPKS convergence threshold:   0.10000000E-05
>  CPKS maximumb number of iterations:     50
>
>  Occupied space for monomer A:    1
>  Virtual  space for monomer A:   91
>
>  Occupied space for monomer B:    1
>  Virtual  space for monomer B:   91
>
>  Memory available:                             7272627 words
>  ? Error
>  ? The problem occurs in load_basis
>
>  ERROR EXIT
>  CURRENT STACK:      MAIN
>
> *********************************
> Seems there's some problem in the JKFIT basis, then, actually what is
> "this one" in the manual,  what is the reason for that? how to solve
> this problem?
>
> Thank you very much
> Best regards
> Cong Wang
>
> Department of Chemistry
> Laboratory for Instruction in Swedish
> University of Helsinki
> A.I. Virtanens plats 1
> P.O. Box 55
> FI-00014 University of Helsinki
> FINLAND
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> Molpro-user at molpro.net
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>

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