troubleshooting EOM-CCSD calculation done via cfour interface

  • Stephen_Drucker
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4 months 1 week ago #1436 by Stephen_Drucker
We have just recently compiled the MRCC module on a multi-user cluster and carried out a few calculations via the cfour interface, using CC_PROG=MRCC. In once instance, we carried out a CCSD energy calculation of a ground-state organic molecule, and that job finished as expected. But then we ran an EOM-CCSD calculation on a triplet excited state of the same molecule, and the job terminated with an error running the "xint" code of cfour. (That same job ran correctly using the CC_PROG=ECC keyword in cfour.) Both the successful (CCSD) and unsuccessful (EOM-CCSD) output files using MRCC are attached. If you could offer some troubleshooting advice on the EOM-CCSD job, it would be most appreciated. 

Thanks!

Steve Drucker
University of Wisconsin-Eau Claire   

 

File Attachment:

File Name: EOM-CCSD.txt
File Size:122 KB
 

File Attachment:

File Name: CCSD.txt
File Size:91 KB

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  • kallay
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4 months 1 week ago #1437 by kallay
Dear Steve,
Unfortunately, I could not reproduce this, it is running smoothly with Cfour 2.1. Maybe your disk is full, please check if you have enough space.
Please note that the calculation you intend to run can also be carried out with standalone MRCC, and you do not need the Cfour interface. This is also a possible resolution to your problem.

Best regards,
Mihaly Kallay

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  • Stephen_Drucker
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4 months 1 week ago #1438 by Stephen_Drucker
Thanks so much for the information. I will be in touch with our administrators to investigate your recommendations.

Steve

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