unexpected reference energy in MRCI

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Irikura, Karl K. Dr. (Fed)

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Jan 5, 2022, 10:33:14 AMJan 5
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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

=====================

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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