MRCCSD task recognized as single-reference CCSD sometimes

  • Jiachen Wang
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2 years 2 months 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(12,8). 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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  • kallay
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2 years 2 months ago #1336 by 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 .
Best regards,
Mihaly Kallay

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  • Jiachen Wang
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2 years 2 months 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.

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