[molpro-user] Question about MRCI output
Lorenzo Lodi
l.lodi at ucl.ac.uk
Fri Feb 26 14:49:26 GMT 2010
Hello,
I would like to make sure I understand properly some of the output of a
IC-MRCI run with molpro 2009.1.
I'll quote some output from a water molecule run.
One output is:
Coefficient of reference function: C(0) = 0.98724340 (fixed)
0.98742796 (relaxed)
1) Is is correct to say that either of those numbers corresponds to
<CASSCF|MRCI>
(where both wave functions are normalised)?
Also in the output we have lines like:
Reference coefficients greater than 0.0100000
=============================================
22220000020 0.9618491
2) Is it correct to say that the line quoted corresponds to the
expansion coefficients in the normalised IC-MRCI wave function of the
dominant CASSCF reference (Slater determinant in this case)?
3) Is it correct that if the CASSCF step were not performed then the
number quoted would be the expansion coefficient of the RHF reference
(or in general of a RHF excited state) in the normalised IC-MRCI wave
function?
Thank you!
Lorenzo
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