[molpro-user] SAPT calculation error

[Tatiana Korona]

Have you tried to use ca instead of monA etc.?
Tatiana

On Thu, 10 Nov 2011, Artis Heath wrote:

> Dear Molpro users,
>
> Any advice about this error message for a SAPT calculation?
>
> Transform atomic integrals
> ==========================
> ?ERROR IN GET_INFO: RECORD    6101.2 CONTAINS WRONG BASIS DIMENSION:
> 1063    0    0    0    0    0    0    0
>
> GLOBAL ERROR fehler on processor   0
>
> Here's a compressed input deck:
>
> file,2,aug.wfu,new
> file,3,aug.aux,new
> memory,500,m
> gthresh,energy=1.d-8,grid=1.d-8
>
> gdirect
>
> geomtyp=xyz
> geometry={
> 59
> complex2
> (I deleted the atoms from here for compression purposes.)
> }
>
> basis={
> default,avdz
> set,jkfit
> default,vtz/jkfit
> set,mp2fit
> default,avdz/mp2fit}
> int
>
> ! wf
> monA=6101.2
> monB=6102.2
>
> ! monomer A (host, inner part is dummy)
> dummy,H1,N2,C3,N4,C5,C6,C7,N8,N9,C10,N11,H12,H13,H14,H15,H45,N46,C47,O48,N49,C50,O51,C52,C53,C54,H55,H56,H57,H58,H59
> {df-ks,lda;
> start,orbital=atdens;
> save,$monA}
> sapt;monomerA
>
> ! monomer B (inner part, host is dummy)
> dummy,H16,N17,C18,O19,N20,C21,N22,C23,C24,H25,H26,H27,H28,H29,N30,C31,N32,N33,C34,C35,C36,O37,N38,C39,N40,H41,H42,H43,H44
> {df-ks,lda;
> start,orbital=atdens;
> save,$monB}
> sapt;monomerB
>
> ! SAPT interaction energy
> grid; gridthr,1d-5
> {sapt;intermol,ca=$monA,cb=$monB,icpks=0,fitlevel=3
> dfit,basis_coul=jkfit,basis_exch=jkfit,basis_mp2=mp2fit,cfit_scf=3}
>
> Kindest regards,
>
> Artis
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory
University of Warsaw
Pasteura 1, PL-02-093 Warsaw, POLAND


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)