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Dear Martin,<br>
I did the following changes, and after that the input runs with
Molpro2015:<br>
<br>
1) In this case, you loop over geometries and basis set. Then one
should make sure that the<br>
multi calculation uses the wave function from the most recent hf-scf
calculation.<br>
<br>
Because of this, I inserted<br>
save,2130.2<br>
in the hf-scf part, and<br>
start,2130.2;<br>
in the multi part.<br>
<br>
2) At the end of the loop, it is better to delete the stored files.
It may cause problems<br>
if you have a new basis set and the code tries to use a wave
function from a different basis set for the restart:<br>
<br>
delete,2<br>
<br>
and I removed<br>
file,1,n2.int,new;<br>
file,2,n2.wfu,new;<br>
<br>
3) After this, the input doesn't run properly, because the variable
names are too long, and the parser couldn't<br>
cope with it. Especially $mybasestypes(j) got misinterpreted, and I
use now $mybtyp(j)<br>
<br>
The input is attached (I removed some of the basis sets to reduce
the computational effort ).<br>
best wishes,<br>
Klaus<br>
<br>
<br>
<br>
<div class="moz-cite-prefix">On 24.10.2017 11:36, Martin Beseda
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:abe4f113-eb61-5986-8924-c54e6ba358af@vsb.cz">Hello,
<br>
<br>
I'm trying to compute the potential energy of N2 molecule with
Molpro, but I've encountered the problem I can't solve on my own.
I need to compute the energy for several different bases. The
problem is,
<br>
<br>
that Molpro crashes on the 2nd iteration with the error message
<br>
<br>
?ERROR IN VIRTORB: INCORRECT NUMBER OF ORBITALS: SYM=1 N= 11
M= 3 N-M= 8 NV= 9
<br>
<br>
I've read about it in the documentation
(<a class="moz-txt-link-freetext" href="http://www.molpro.net/info/2010.1/doc/manual/node623.html">http://www.molpro.net/info/2010.1/doc/manual/node623.html</a>) and so
I tried using the parameter START,ATDEN , but with no success -
the error is still present.
<br>
<br>
<br>
Here we can see my code:
<br>
<br>
***, N2
<br>
memory,256,m;
<br>
<br>
file,1,n2.int,new;
<br>
file,2,n2.wfu,new;
<br>
<br>
gprint,basis;
<br>
gprint,orbital;
<br>
gprint,civector;
<br>
<br>
Rs = [ 0.9, 0.95, 1.0, 1.05, 1.1, 1.15, 1.2, 1.3, 1.4, 1.5, 1.6,
1.8, 2.0,\
<br>
2.4, 2.8, 3.2, 3.6, 4.0, 5.0 ];
<br>
<br>
$mybases=[ VDZ, AVDZ, VTZ, AVTZ, VQZ, VQZ, AVQZ, AVQZ,
V5Z, V5Z, V5Z, AV5Z, AV5Z, AV5Z, V6Z, V6Z, V6Z,
V6Z, AV6Z, AV6Z, AV6Z, AV6Z]
<br>
$mybasestypes=[spd, spd, spdf, spdf, spdf, spdfg, spdf, spdfg,
spdf, spdfg, spdfgh, spdf, spdfg, spdfgh, spdf, spdfg, spdfgh,
spdfghi, spdf, spdfg, spdfgh, spdfghi]
<br>
<br>
<br>
do j=1,#mybases
<br>
do i=1,#Rs
<br>
<br>
R=Rs(i)*angstrom;
<br>
<br>
basis={
<br>
$mybasestypes(j),N,$mybases(j);C;
<br>
}
<br>
<br>
symmetry,x,y,z;
<br>
<br>
geometry={
<br>
N1;
<br>
N2,N1,R;
<br>
}
<br>
<br>
int;
<br>
<br>
{hf-scf;
<br>
occ,3,1,1,0,2,0,0,0;
<br>
wf,14,1,0;
<br>
<br>
start,atden;
<br>
}
<br>
<br>
! Now calculates 1Sigma_g^+
<br>
<br>
{multi;
<br>
occ,3,1,1,0,3,1,1,0;
<br>
closed,1,0,0,0,1,0,0,0;
<br>
wf,14,1,0;
<br>
}
<br>
nrj_mcsig1(i)=energy;
<br>
<br>
{mrci;
<br>
occ,3,1,1,0,3,1,1,0;
<br>
closed,1,0,0,0,1,0,0,0;
<br>
core,1,0,0,0,1,0,0,0;
<br>
wf,14,1,0;
<br>
}
<br>
nrj_mrsig1(i)=energy;
<br>
<br>
!
<br>
printbasis(i)='$mybases(j)'
<br>
printbasistypes(i)='$mybasestypes(j)'
<br>
<br>
enddo
<br>
<br>
table,printbasis,printbasistypes,rs,nrj_mcsig1,nrj_mrsig1;
<br>
print,table;
<br>
noprint,heading,title;
<br>
type,csv;
<br>
save,n2_ground_mrci.csv;
<br>
<br>
enddo
<br>
---;
<br>
<br>
So, what could I do to get rid of this error? Thank you very much
for all your answers and suggestions.
<br>
<br>
<br>
Best regards,
<br>
<br>
Martin Beseda
<br>
<br>
<br>
<br>
<fieldset class="mimeAttachmentHeader"></fieldset>
<br>
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</blockquote>
<br>
<pre class="moz-signature" cols="72">--
Klaus Doll
University of Stuttgart
Molpro Quantum Chemistry Software
Institute of Theoretical Chemistry
Pfaffenwaldring 55
D-70569 Stuttgart
Germany
e-mail: <a class="moz-txt-link-abbreviated" href="mailto:doll@theochem.uni-stuttgart.de">doll@theochem.uni-stuttgart.de</a>
phone: +49 (0)711-685-64425
</pre>
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