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wrong with hamilton=X2Cmmf

  • yanmeiyu
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4 years 2 months ago #1010 by yanmeiyu
wrong with hamilton=X2Cmmf was created by yanmeiyu
Dear MRCC experts,

I intend to do a mrcc calculation with x2c hamitonian. When I put 'hamilton=X2Cmmf' under 'iface=dirac', the program just cannot output correct results, but the code seems run normal

File Attachment:

File Name: BeH.txt
File Size:14 KB

File Attachment:

File Name: BeH_BeH.txt
File Size:64 KB
without 'hamilton=X2Cmmf' . I don't know why. I attached the outputs, thanks very much for your help!

Best regards,

Yanmei

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  • kallay
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4 years 2 months ago #1011 by kallay
Replied by kallay on topic wrong with hamilton=X2Cmmf
Dear Yanmei,
Probably your Dirac and mrcc versions are not compatible. You should run a CCSD calculation with Dirac and check if the CCSD energies of Dirac and mrcc are identical if the hamilton keyword is not set.
Best regards,
Mihaly Kallay

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  • yanmeiyu
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4 years 2 months ago #1012 by yanmeiyu
Replied by yanmeiyu on topic wrong with hamilton=X2Cmmf
Dear Prof. Kallay,

I found their results are consistent,
MRCC:
Final results:
Total CCSD energy [au]: -15.130406519536
DIRAC
@ Total CCSD energy : -15.130406516357048

So does it mean, I can run the code in my case even without the hamilton keyword given? Thank you very much!

Best regards,

Yanmei

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  • kallay
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4 years 2 months ago #1013 by kallay
Replied by kallay on topic wrong with hamilton=X2Cmmf
Yes, you can.
Best regards,
Mihaly Kallay

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  • yanmeiyu
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4 years 2 months ago #1014 by yanmeiyu
Replied by yanmeiyu on topic wrong with hamilton=X2Cmmf
Prof. Kallay, thank you very much!

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