[molpro-user] Error in CASPT2 calculation

Chen Hui chenh at yfaat.ch.huji.ac.il
Tue Nov 13 11:38:10 GMT 2007

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
 ? 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

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