[molpro-user] SAPT calculation error

[Artis Heath]

Thanks so much with helping me resolve this issue.

Artis


On Fri, 24 Feb 2012, Artis Heath wrote:
>
>  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>
>>>> <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)
>>>>
>>>>
>>>
>>>
>>
> 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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