[molpro-user] Error in CASPT2 calculation

[Tatiana Korona]

Hi,

You should recompile Molpro giving as "maximum basis dimension"
at least 4005.

Best wishes,

Tatiana


On Tue, 13 Nov 2007, Chen Hui wrote:

> Hi, Molpro-Users,
>
> I was doing CASPT2 calculation using Molpro2006.1 when I encountered such a 
> error as below:
>
> Reference wavefunction optimized for reference space (refopt=1)
>
> State     Reference Energy
>  1       -2618.77709118
> n=                  4005   lvec=                  2000
> ? Error
> ? LVECT TOO SMALL
> ? The problem occurs in SMH
>
>
>
> Could anyone give some hint about how to solve this error?
> Thanks
>
> -- 
> Dr. Chen Hui
> Department of Organic Chemistry
> Hebrew University of Jerusalem
> The Hebrew University, Givat Ram Campus
> Jerusalem, 91904,Israel
> Email: chenh at yfaat.ch.huji.ac.il
> phone: 02 6585069
> fax:   02 6584033
>
>

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


`The man who makes no mistakes does not usually make anything.'
                                        Edward John Phelps (1822-1900)