[molpro-user] LT-DF-LCC2 question

Attila Bende attlbende at gmail.com
Tue Feb 13 10:31:29 CET 2018

Dear Molpro Developers,

I would like to perform a calculation for excited state using LT-DF-LCC2
for a bit larger molecular system (NAtom=98)
After the successfulDF-CIS procedure I got the following error:

     *****   START SIMPLEX   *****
 funct=  1.240956852702780E-006

 SIMPLEX final minimum  =         0.000001241   convergence =
0.53E-15 in    329 iterations

                    exp.fact.           weights
 SIMPLEX              0.10498           0.27849
 SIMPLEX              0.64600           0.88349
 SIMPLEX              2.25048           2.76222
 FULLD=                     2
 ? Error
 ? increase mxvl
 ? The problem occurs in eomorbdom2

Can the problem be solved by increasing the mxvl parameter or my system is
too large for such calculations.

Thank you for your help in advance.


Dr. Bende Attila (PhD)
Senior Researcher I

National Institute of R&D of Isotopic and Molecular Technology
Str. Donath nr.65-103, C.P.700
Cluj-Napoca, R-400293, Romania
Phone:+40-264-584037, ext. 194, Fax: +40-264-420042
e-mail: bende at itim-cj.ro, attlbende at yahoo.co.uk
Web: http://www.itim-cj.ro/~bende/index.html
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