Getting rs2 to find the desired ref state
Falcetta_Michael
Falcetta_Michael at roberts.edu
Fri Sep 21 17:05:35 BST 2001
Dear molpro users,
I am trying to do a rs2 calculation on the 6,7,&8th roots derived from
an mcscf. The mcscf energies are
Root MCSCF ENERGY
6 -114.88831918
7 -114.86572251
8 -114.83010692
9 -114.75248957
When I take the state averaged canonical orbitals fromt the mcscf (and
use the same config list for the ref space of the rs2 as I used in the
mcscf), the rs2 module find the following:
Number of p-space configurations: 13
Reference wavefunction optimized for reference space (refopt=1)
State Reference Energy
6 -114.88831918
7 -114.83010692
8 -114.75248951
Clearly RS2 has missed what was the 7th root in the mcscf!!
If I ask the RS2 to extract 10 roots it does correctly find the 7th
root to correspond to the 7th root in the mcscf (i.e., the p-space does
contain the correct root and it is calculating the reference energy
correctly)
My question is: Is there an efficient way to get the RS2 program to get
the correct roots? I think I will need to extract roots 6,7,&8 because
at certain geometries these roots will be close in energy and may cross,
but how can I ensure that the RS2 calculation gets the correct roots.
Thanks in advance
Mike
Dr. Mike Falcetta
Associate Professor of Chemistry
Roberts Wesleyan College
2301 Westside Drive
Rochester, NY 14624
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