thompsma at colorado.edu
Wed Dec 12 18:18:59 GMT 2001
I am writing to ask if anyone out there has an example of the full
spin-orbit output of Molpro. I am thinking of purchasing Molpro, but I
need to know if it can provide what I need (namely a spin-orbit matrix
in the right form).
E.g., the example in the manual for the I ECP spin-orbit run
(i_ecp_cpp.com) just does HLSMAT,ECP. I am wondering what you get using
OPTION,MATEL with it, i.e., what information does it print out?
If anyone has output like this, if I could see the results, I'd be much
Thank you for any help,
"And isn't sanity really just a one-trick pony, anyway? I mean,
all you get is one trick, rational thinking, but when you're good
and crazy, ooh ooh ooh, the sky's the limit!" -- The Tick
The Matt -- mailto:thompsma at colorado.edu
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