[molpro-user] SAPT calculation error

[Andreas Hesselmann]

Dear Artis,

SAPT needs to know the orbital coefficients/energies,
use 

{sapt;intermol,ca=<coeffs monomer A>,cb=<coeffs monomer B>}

where <coeffs monomer A/B> refers to the record number,
e.g. 2100.2 or the like.

Andreas



Am Fri, 24 Feb 2012 07:54:00 -0600
schrieb Artis Heath <artis.heath at gmail.com>:

> 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)
> >>
> >
> >



-- 
---------------------------------------------------
Andreas Hesselmann
Lehrstuhl für Physikalische und Theoretische Chemie
Universität Erlangen
Egerlandstraße 3
91058 Erlangen / Germany
Phone:  +49 9131/85-25021
E-Mail: andreas.hesselmann at chemie.uni-erlangen.de
--------------------------------------------------