[molpro-user] inconsistence in MRCI results

Raulia Syrlybaeva raulia at mail.ru
Fri May 12 20:15:10 CEST 2017

Dear Molpro-users,
I have a strange result in my current research. I had carried out MRCI-F12 calculations for a dissociation path of F-O=N molecule and the obtained results showed that a difference in energies between initial molecule and dissociated system is about 50 kcal/mol. Considering a weakness of the F-O bond in this case and results from previous studies, it is very unlikely, it is correspond to a full FO covalent bond more. A thorough investigation revealed that in [2.4, 2.42 Å] FO bond length interval a very steep increase in energy (32 kcal/mol) is observed.

I wonder if there is a bug in the program. 

Links to archives with calculations:

http://aldan.nmsu.edu/~raulia/CASSCF_r=2.4.zip <http://aldan.nmsu.edu/~raulia/CASSCF_r=2.4.zip>
http://aldan.nmsu.edu/~raulia/CASSCF_r=2.42.zip <http://aldan.nmsu.edu/~raulia/CASSCF_r=2.42.zip>
http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.4.zip <http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.4.zip>
http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.42.zip <http://aldan.nmsu.edu/~raulia/MRCI-F12_r=2.42.zip>

Best regards

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