Dear Molpro experts,
In the new version 2021.2, the reference energy listed in the MRCI root information is not the value that I expected from the preceding CASSCF. Does it represented a rotated reference energy? It is not necessarily a problem, but did break my parser program.
State Reference Energy
1 -119.07826628
2 -119.05998322
3 -119.00114414
4 -118.99548923
5 -118.94377385
6 -118.92126020
7 -118.92065580
8 -118.91742505
9 -118.85867504
10 -118.83032602
11 -118.82414916
…
RESULTS FOR STATE 1.1
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…
Reference energy -119.07784803
The expected value of reference energy is stored in the variable ENERGR.
Thanks for any explanation!
Karl
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Dr. Karl K. Irikura
National Institute of Standards and Technology
100 Bureau Drive, mail stop 8320
Gaithersburg, MD 20899-8320
voice: 301-975-2510 fax: 301-975-3670
email: karl.i...@nist.gov
http://www.nist.gov/mml/csd/informatics_research/index.cfm
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