[molpro-user] Error in CASPT2 calculation
tania at tiger.chem.uw.edu.pl
Tue Nov 13 19:31:47 GMT 2007
You should recompile Molpro giving as "maximum basis dimension"
at least 4005.
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?
> 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)
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