[molpro-user] About spin density matrices in MRCI

Chen Hui chenh at yfaat.ch.huji.ac.il
Tue Jan 13 15:37:48 GMT 2009

Hi, Molpro-Users,

I am wondering if the spin density matrices of MRCI wavefuntion can be 
saved for later population analysis to generate spin density 
distribution on each atom?
I found this can only be done at the CASSCF level in MOLPRO. For MRCI, 
it seems that only charge density matrices but not
spin density matrices can be saved. So my general question is that could 
MOLPRO generate the spin population at the MRCI level?


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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