[molpro-user] SAPT calculation error

[Artis Heath]

Dear Molpro users,

Any advice about this error message for a SAPT calculation? The input file
is below as well.

*Error message.*

 (Calculation of intermolecular interaction energy contributions
  for single-determinant wave-functions)

 ? Error
 ? user must supply orbital dump record (use CA card)
 ? The problem occurs in sapt_interface

 GLOBAL ERROR fehler on processor   0

*Input*

file,2,AT-AT3.wfu,new
file,3,AT-AT3.aux,new
memory,500,m
gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8

gdirect

geomtyp=xyz
geometry={
60
1-2bps
(I deleted the atoms, to decrease the lengthiness of post.)

}

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

monA=9102.2
monB=9103.2

!shifts for asymptotic correction to xc potential
eps_homo_pbe0_monA=-0.2349 !HOMO(monA)/PBE0 functional
eps_home_pbe0_monB=-0.2349 !HOMO(monA)/PBE0
ip_monA=0.2917 !exp. ionisation potential
ip_monB=0.2917 !exp. ionisation potential
shift_monA=ip_monA+eps_homo_pbe0_monA !shift for xc potential (monA)
shift_monB=ip_monB+eps_homo_pbe0_monB !shift for xc potential (monB)

!monomer A
dummy,H1,N2,C3,N4,C5,C6,N7,N8,C9,N10,C11,H12,H13,H14,H15,H46,N47,C48,O49,N50,C51,O52,C53,C54,C55,H56,H57,H58,H59,H60
{ks,pbe0;asymp,shift_monA;save,$monA}
sapt;monomerA

!monomer B
dummy,H16,N17,C18,N19,C20,C21,N22,N23,C24,N25,C26,H27,H28,H29,H30,H31,N32,C33,O34,N35,C36,O37,C38,C39,C40,H41,H42,H43,H44,H45
{ks,pbe0;start,atdens;asymp,shift_monB;save,$monB}
sapt;monomerB

!interaction contributions
sapt;intermol,monA=$monA,monB=$monB,icpks=0

Any input will be greatly appreciated.

Sincerely,

Artis

On Thu, Nov 17, 2011 at 9:14 AM, Artis Heath <artis.heath at gmail.com> wrote:

> Hi Tatiana,
>
> It turns out it was a memory issue.
>
> Thanks for your assistance.
>
> 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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