[molpro-user] How to read the CSFs in a MRCI calculation?
José Cortés
zolidus at gmail.com
Mon Aug 10 03:51:25 BST 2015
Dear molpro users
I have a question about the output of the CSFs in a mrci calculation.
As an example suppose the He2 molecule with the 6-311G basis,
where an active space of 4e,4o was chosen in the part of the casscf
calculation.
Such election leaves only two external orbitals. As I understand the
symbols
"/" and "\" concerning to relative spin couplings, which are related to the
t vectors
in the genealogical coupling scheme.
For example for the following configurations (which are in the output of
the MRCI calculation)
Reference coefficients greater than 0.0000000
================================
2200 0.9959538
/\/\ 0.0600897
Coefficients of singly external configurations greater than
0.0000000
================================================
/\\0 5.1 -0.0062116
20\0 6.1 -0.0055316
the t vectors specified in the complete basis set would be like:
220000
/\/\00
/\\0/0
20\00/
However, my question arises in the doubly external configurations
Coefficients of doubly external configurations greater than
0.0000
===========================================
PAIR I J -> K L NP SYM REF COEFFICIENTS
4 2.1 2.1 5.1 5.1 1 1 1 -0.02645858
1 1.1 1.1 5.1 5.1 1 1 1 -0.02035037
4 2.1 2.1 6.1 6.1 1 1 1 -0.01367284
9 3.1 3.1 5.1 5.1 1 1 1 -0.01342122
In this case, how the t-vectors should be specified for each one of the
configurations in the complete basis set?
How do I get in this case each one of the configurations?
I would appreciate any information you could give me about it.
Regards
José Jara
Universidad Nacional
Autónoma de México
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