Posted by Per Åke Malmqvist on June 30, 2006 at 16:48:38:
In Reply to: Re: can I get a demo for SGI (irix 6.5)? posted by Dongxia on June 19, 2006 at 17:52:59:
: Sorry, but only the usual spin-summed density matrix. This is obtained by keyword
DENS from Molcas 6.4; the keyword is GRAD in 6.2 and earlier.
The calculation of a density matrix, without approximations, from a CASPT2 wave
function, defined as the normalized sum of zeroth and first order wave functions,
is not trivial, therefore it is not computed by default but only when requested
by keyword.
The spin dinsity matrix would require further programming, and is not presently on
the priority list of improvements. (This may change if we get many such requests).
I apologize for not being of more help.
Best regards,
PÅ