<div dir="ltr">Dear Attila, dear Tatiana<div><br></div><div>the largest calculation we did was over 100 atoms. Of course it strongly depends on the compactness of the molecule, excitation, and basis set, but i would say 100 atoms should be feasible.</div><div><br></div><div>Best wishes</div><div>Daniel</div></div><div class="gmail_extra"><br><div class="gmail_quote">On Wed, Feb 14, 2018 at 10:57 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><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Dear Attila,<br>
<br>
I think increasing mxvl should solve the problem in eomorbdom2. The question is if the resulting final domains will be feasible for the rest of the program. Daniel Kats is more competent in this question :-)<br>
<br>
Best wishes,<br>
<br>
Tatiana<div><div class="h5"><br>
<br>
On Tue, 13 Feb 2018, Attila Bende wrote:<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear Molpro Developers,<br>
<br>
I would like to perform a calculation for excited state using LT-DF-LCC2<br>
for a bit larger molecular system (NAtom=98)<br>
After the successfulDF-CIS procedure I got the following error:<br>
<br>
***** START SIMPLEX *****<br>
funct= 1.240956852702780E-006<br>
<br>
SIMPLEX final minimum = 0.000001241 convergence =<br>
0.53E-15 in 329 iterations<br>
<br>
exp.fact. weights<br>
SIMPLEX 0.10498 0.27849<br>
SIMPLEX 0.64600 0.88349<br>
SIMPLEX 2.25048 2.76222<br>
FULLD= 2<br>
? Error<br>
? increase mxvl<br>
? The problem occurs in eomorbdom2<br>
<br>
Can the problem be solved by increasing the mxvl parameter or my system is<br>
too large for such calculations.<br>
<br>
Thank you for your help in advance.<br>
<br>
Attila<br>
<br>
<br>
-- <br>
Dr. Bende Attila (PhD)<br>
Senior Researcher I<br>
<br>
******************************<wbr>******************************<wbr>***********<br>
National Institute of R&D of Isotopic and Molecular Technology<br>
Str. Donath nr.65-103, C.P.700<br>
Cluj-Napoca, R-400293, Romania<br>
Phone:<a href="tel:%2B40-264-584037%2C%20ext.%20194" value="+40264584037" target="_blank">+40-264-584037, ext. 194</a>, Fax: <a href="tel:%2B40-264-420042" value="+40264420042" target="_blank">+40-264-420042</a><br>
e-mail: <a href="mailto:bende@itim-cj.ro" target="_blank">bende@itim-cj.ro</a>, <a href="mailto:attlbende@yahoo.co.uk" target="_blank">attlbende@yahoo.co.uk</a><br>
Web: <a href="http://www.itim-cj.ro/~bende/index.html" rel="noreferrer" target="_blank">http://www.itim-cj.ro/~bende/i<wbr>ndex.html</a><br>
<a href="http://www.researcherid.com/rid/A-6539-2008" rel="noreferrer" target="_blank">http://www.researcherid.com/ri<wbr>d/A-6539-2008</a><br>
******************************<wbr>******************************<wbr>***********<br>
<br>
</blockquote>
<br></div></div>
Dr. Tatiana Korona <a href="http://tiger.chem.uw.edu.pl/staff/tania/index.html" rel="noreferrer" target="_blank">http://tiger.chem.uw.edu.pl/st<wbr>aff/tania/index.html</a><br>
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND<br>
<br>
______________________________<wbr>_________________<br>
Molpro-user mailing list<br>
<a href="mailto:Molpro-user@molpro.net" target="_blank">Molpro-user@molpro.net</a><br>
<a href="http://www.molpro.net/mailman/listinfo/molpro-user" rel="noreferrer" target="_blank">http://www.molpro.net/mailman/<wbr>listinfo/molpro-user</a><br>
</blockquote></div><br><br clear="all"><div><br></div>-- <br><div class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div dir="ltr">Daniel Kats</div><div dir="ltr">Max Planck Institute for Solid State Research</div><div dir="ltr">Heisenbergstr. 1</div><div dir="ltr"><span style="font-size:12.8px">D-70569 Stuttgart, Germany</span><br></div></div></div></div></div>
</div>