MRCCSD task recognized as single-reference CCSD sometimes
- Jiachen Wang
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2 weeks 21 hours ago #1335
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(12,8). 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(12,8). 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.
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1 week 6 days ago #1336
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic MRCCSD task recognized as single-reference CCSD sometimes
Thank you for reporting this error.
Please download the patches for combin.f, dmrcc, and dmrcc_mpi .
Please download the patches for combin.f, dmrcc, and dmrcc_mpi .
Best regards,
Mihaly Kallay
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1 week 6 days ago #1337
by Jiachen Wang
Replied by Jiachen Wang on topic MRCCSD task recognized as single-reference CCSD sometimes
Thank you for your help!
It works.
It works.
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