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If you have problems during the execution of MRCC, please attach the output with an adequate description of your case as well as the followings:
This information really helps us during troubleshooting
- the way mrcc was invoked
- the way build.mrcc was invoked
- the output of build.mrcc
- compiler version (for example: ifort -V, gfortran -v)
- blas/lapack versions
- as well as gcc and glibc versions
This information really helps us during troubleshooting
CC higher than ROHF when using CFOUR interface
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6 years 4 months ago #602
by Nike
CC higher than ROHF when using CFOUR interface was created by Nike
Dear Experts,
My ROHF is:
-54.389870729086276, but the CC is:
-54.131304933064
This is true whether I use symm=5 (which is the correct symmetry in MRCC), or symm=8 (which is the correct symmetry in CFOUR). I have the symm8 and symm5 output files, and the MRCC_standalone, and CFOUR_standalone files in this folder:
github.com/ndattani/QCBugs/tree/master/Issue2
My GENBAS: github.com/ndattani/AI_ENERGIES/blob/master/GENBAS
MRCC_standalone and CFOUR_standalone agree with each other for CCSDT, so I wonder why CCSDT in MRCC on CFOUR integrals is so high?
I must be messing something up with the refdet and serialno keywords, but I can't quite figure out what it is.
Any help would be much appreciated.
With best wishes!
Nike
My ROHF is:
-54.389870729086276, but the CC is:
-54.131304933064
This is true whether I use symm=5 (which is the correct symmetry in MRCC), or symm=8 (which is the correct symmetry in CFOUR). I have the symm8 and symm5 output files, and the MRCC_standalone, and CFOUR_standalone files in this folder:
github.com/ndattani/QCBugs/tree/master/Issue2
My GENBAS: github.com/ndattani/AI_ENERGIES/blob/master/GENBAS
MRCC_standalone and CFOUR_standalone agree with each other for CCSDT, so I wonder why CCSDT in MRCC on CFOUR integrals is so high?
I must be messing something up with the refdet and serialno keywords, but I can't quite figure out what it is.
Any help would be much appreciated.
With best wishes!
Nike
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- kallay
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- Mihaly Kallay
6 years 4 months ago #603
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic CC higher than ROHF when using CFOUR interface
Dear Nike,
Please consider note 1 for the refdet keyword in the manual. Consequently, the reference determinant can be defined as
refdet=serialno
1
2,3,4
But this is set by default, so you do not need to specify this.
Please consider note 1 for the refdet keyword in the manual. Consequently, the reference determinant can be defined as
refdet=serialno
1
2,3,4
But this is set by default, so you do not need to specify this.
Best regards,
Mihaly Kallay
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6 years 4 months ago #604
by Nike
Replied by Nike on topic CC higher than ROHF when using CFOUR interface
Thank you very much for the fast reply, and I'm sorry that it turned out to be such a trivial issue!
With best wishes!
Nike
With best wishes!
Nike
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