[molpro-user] SAPT calculation error

[Artis Heath]

Tatiana,

I'll give it a try. I use this same input deck for a similar system and it
ran without any issues. I'm also increasing the memory and using a lower
basis set. I'll let you know how it turns out.

Thanks,
Artis

On Fri, Nov 11, 2011 at 6:16 AM, Tatiana Korona
<tania at tiger.chem.uw.edu.pl>wrote:

> 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<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)
>
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