Dear Molpro users,<br>
<br>
Any advice about this error message for a SAPT calculation? The input file is below as well.<br>
<br>
<b>Error message.</b><br>
<br>
(Calculation of intermolecular interaction energy contributions<br>
for single-determinant wave-functions)<br>
<br>
? Error<br>
? user must supply orbital dump record (use CA card)<br>
? The problem occurs in sapt_interface<br>
<br>
GLOBAL ERROR fehler on processor 0<br>
<br>
<b>Input</b><br>
<br>
file,2,AT-AT3.wfu,new<br>
file,3,AT-AT3.aux,new<br>
memory,500,m<br>
gthresh,energy=1.d-8,orbital=1.d-8,grid=1.d-8<br>
<br>
gdirect<br>
<br>
geomtyp=xyz<br>
geometry={<br>
60<br>
1-2bps<br>
(I deleted the atoms, to decrease the lengthiness of post.)<br>
<br>
}<br>
<br>
basis={<br>
default,avdz<br>
set,jkfit<br>
default,vtz/jkfit<br>
set,mp2fit<br>
default,avdz/mp2fit}<br>
int<br>
<br>
monA=9102.2<br>
monB=9103.2<br>
<br>
!shifts for asymptotic correction to xc potential<br>
eps_homo_pbe0_monA=-0.2349 !HOMO(monA)/PBE0 functional<br>
eps_home_pbe0_monB=-0.2349 !HOMO(monA)/PBE0<br>
ip_monA=0.2917 !exp. ionisation potential<br>
ip_monB=0.2917 !exp. ionisation potential<br>
shift_monA=ip_monA+eps_homo_pbe0_monA !shift for xc potential (monA)<br>
shift_monB=ip_monB+eps_homo_pbe0_monB !shift for xc potential (monB)<br>
<br>
!monomer A<br>
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<br>
{ks,pbe0;asymp,shift_monA;save,$monA}<br>
sapt;monomerA<br>
<br>
!monomer B<br>
dummy,H16,N17,C18,N19,C20,C21,N22,N23,C24,N25,C26,H27,H28,H29,H30,H31,N32,C33,O34,N35,C36,O37,C38,C39,C40,H41,H42,H43,H44,H45<br>
{ks,pbe0;start,atdens;asymp,shift_monB;save,$monB}<br>
sapt;monomerB<br>
<br>
!interaction contributions<br>
sapt;intermol,monA=$monA,monB=$monB,icpks=0<br>
<br>
Any input will be greatly appreciated.<br>
<br>
Sincerely,<br>
<br>
Artis<br><br><div class="gmail_quote">On Thu, Nov 17, 2011 at 9:14 AM, Artis Heath <span dir="ltr"><<a href="mailto:artis.heath@gmail.com">artis.heath@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Hi Tatiana,<div><br></div><div>It turns out it was a memory issue. </div><div><br></div><div>Thanks for your assistance.</div><span class="HOEnZb"><font color="#888888"><div><br></div></font></span><div><span class="HOEnZb"><font color="#888888">Artis<br>
<br></font></span><div class="gmail_quote"><div class="im">On Fri, Nov 11, 2011 at 6:16 AM, Tatiana Korona <span dir="ltr"><<a href="mailto:tania@tiger.chem.uw.edu.pl" target="_blank">tania@tiger.chem.uw.edu.pl</a>></span> wrote:<br>
</div><div><div class="h5"><blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Have you tried to use ca instead of monA etc.?<br>
Tatiana<div><div></div><div><br>
<br>
On Thu, 10 Nov 2011, Artis Heath wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0pt 0pt 0pt 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">
Dear Molpro users,<br>
<br>
Any advice about this error message for a SAPT calculation?<br>
<br>
Transform atomic integrals<br>
==========================<br>
?ERROR IN GET_INFO: RECORD 6101.2 CONTAINS WRONG BASIS DIMENSION:<br>
1063 0 0 0 0 0 0 0<br>
<br>
GLOBAL ERROR fehler on processor 0<br>
<br>
Here's a compressed input deck:<br>
<br>
file,2,aug.wfu,new<br>
file,3,aug.aux,new<br>
memory,500,m<br>
gthresh,energy=1.d-8,grid=1.d-<u></u>8<br>
<br>
gdirect<br>
<br>
geomtyp=xyz<br>
geometry={<br>
59<br>
complex2<br>
(I deleted the atoms from here for compression purposes.)<br>
}<br>
<br>
basis={<br>
default,avdz<br>
set,jkfit<br>
default,vtz/jkfit<br>
set,mp2fit<br>
default,avdz/mp2fit}<br>
int<br>
<br>
! wf<br>
monA=6101.2<br>
monB=6102.2<br>
<br>
! monomer A (host, inner part is dummy)<br>
dummy,H1,N2,C3,N4,C5,C6,C7,N8,<u></u>N9,C10,N11,H12,H13,H14,H15,<u></u>H45,N46,C47,O48,N49,C50,O51,<u></u>C52,C53,C54,H55,H56,H57,H58,<u></u>H59<br>
{df-ks,lda;<br>
start,orbital=atdens;<br>
save,$monA}<br>
sapt;monomerA<br>
<br>
! monomer B (inner part, host is dummy)<br>
dummy,H16,N17,C18,O19,N20,C21,<u></u>N22,C23,C24,H25,H26,H27,H28,<u></u>H29,N30,C31,N32,N33,C34,C35,<u></u>C36,O37,N38,C39,N40,H41,H42,<u></u>H43,H44<br>
{df-ks,lda;<br>
start,orbital=atdens;<br>
save,$monB}<br>
sapt;monomerB<br>
<br>
! SAPT interaction energy<br>
grid; gridthr,1d-5<br>
{sapt;intermol,ca=$monA,cb=$<u></u>monB,icpks=0,fitlevel=3<br>
dfit,basis_coul=jkfit,basis_<u></u>exch=jkfit,basis_mp2=mp2fit,<u></u>cfit_scf=3}<br>
<br>
Kindest regards,<br>
<br>
Artis<br>
<br>
</blockquote>
<br></div></div>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" target="_blank">http://tiger.chem.uw.edu.pl/<u></u>staff/tania/index.html</a><br>
Quantum Chemistry Laboratory<br>
University of Warsaw<br>
Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
<br>
`The man who makes no mistakes does not usually make anything.'<br>
Edward John Phelps (1822-1900)<br>
</blockquote></div></div></div><br></div>
</blockquote></div><br>