[molpro-user] SAPT calculation error

[Tatiana Korona]

Dear Artis,

You should do what the program suggests, i.e. supply records where Coefficients 
of A (CA) and Coefficients of B (CB) are saved ["user must supply orbital dump 
record (use CA card)"]. The following input works:


symmetry,nosym
geometry={
ar1
ar2,ar1,8.0
}

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

monA=9102.2
monB=9103.2

shift_monA=0.3 !nonsense shift
shift_monB=0.3

!monomer A
dummy,ar2
{ks,pbe0;asymp,shift_monA;save,$monA}
sapt;monomerA

!monomer B
dummy,ar1
{ks,pbe0;start,atdens;asymp,shift_monB;save,$monB}
sapt;monomerB

!interaction contributions
sapt;intermol,monA=$monA,monB=$monB,icpks=0,ca=$monA,cb=$monB
                                             ^^^^^^^^^^^^^^^^^
Note CA and CB cards defined for INTERMOL.

Best wishes,

Tatiana


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>
>>> 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
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)