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MRCCSD task recognized as single-reference CCSD sometimes
- Jiachen Wang
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1 year 1 month ago #1335
by Jiachen Wang
MRCCSD task recognized as single-reference CCSD sometimes was created by Jiachen Wang
Dear MRCC team,
When I tried to run SRMRCCSD calculation of singlet dioxygen with CAS(8,6) as reference, the program gave correct CASSCF energy but continued to run single-reference CCSD calculation. The problem disappeared after changing reference to CAS(12,
. The output files are attached below. I applied the patches mentioned in
www.mrcc.hu/index.php/forum/general-questions/316-mcscf-ccsd
before all the calculations.
When I tried to run SRMRCCSD calculation of singlet dioxygen with CAS(8,6) as reference, the program gave correct CASSCF energy but continued to run single-reference CCSD calculation. The problem disappeared after changing reference to CAS(12,
. The output files are attached below. I applied the patches mentioned in
www.mrcc.hu/index.php/forum/general-questions/316-mcscf-ccsd
before all the calculations. Attachments:
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- kallay
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- Mihaly Kallay
- Jiachen Wang
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