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<p>Dear Klaus,</p>
<p>thank you very much!</p>
<p><br>
</p>
<p>Best regards,</p>
<p>Martin<br>
</p>
<br>
<div class="moz-cite-prefix">On 11/03/2017 09:08 AM, Klaus Doll
wrote:<br>
</div>
<blockquote type="cite"
cite="mid:b5d6f049-2db3-40e2-bb7b-3d3aab34bb91@theochem.uni-stuttgart.de">
<meta http-equiv="Content-Type" content="text/html; charset=utf-8">
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"
moz-do-not-send="true">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>
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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" moz-do-not-send="true">doll@theochem.uni-stuttgart.de</a>
phone: +49 (0)711-685-64425
</pre>
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</blockquote>
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