[molpro-user] LT-DF-LCC2 question

[Tatiana Korona]

Dear Attila,

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 :-)

Best wishes,

Tatiana

  On Tue, 13 Feb 2018, Attila Bende wrote:

> 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.
>
> Attila
>
>
> -- 
> Dr. Bende Attila (PhD)
> Senior Researcher I
>
> ***********************************************************************
> National Institute of R&D of Isotopic and Molecular Technology
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> 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
>         http://www.researcherid.com/rid/A-6539-2008
> ***********************************************************************
>

Dr. Tatiana Korona http://tiger.chem.uw.edu.pl/staff/tania/index.html
Quantum Chemistry Laboratory, University of Warsaw, Pasteura 1, PL-02-093 Warsaw, POLAND