[molpro-user] LT-DF-LCC2 question

[Daniel Kats]

Dear Attila, dear Tatiana

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.

Best wishes
Daniel

On Wed, Feb 14, 2018 at 10:57 AM, Tatiana Korona <tania at tiger.chem.uw.edu.pl
> wrote:

> 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
>> 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
>>         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
>
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-- 
Daniel Kats
Max Planck Institute for Solid State Research
Heisenbergstr. 1
D-70569 Stuttgart, Germany
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