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calculation of DBOC
- Lorenzo
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3 years 8 months ago #1076
by Lorenzo
Replied by Lorenzo on topic calculation of DBOC
Thanks a lot, Mihaly!
I was able to run with CCTOL=12 using your instructions (and deleting all files created by Cfour/mrcc during the first run, apart from fort.56).
However, the results for the DBOC did not change at all with the stricter threshold: I get with MRCC exactly the same results as with the default CCTOL=8, namely
while the Cfour calculation gives
Any idea why they are still different?
I'm attaching three outputs, for reference.
I was able to run with CCTOL=12 using your instructions (and deleting all files created by Cfour/mrcc during the first run, apart from fort.56).
However, the results for the DBOC did not change at all with the stricter threshold: I get with MRCC exactly the same results as with the default CCTOL=8, namely
Code:
The total diagonal Born-Oppenheimer correction (DBOC) is: 631.448227 cm-1
Code:
The total diagonal Born-Oppenheimer correction (DBOC) is: 627.971707 cm-1
Any idea why they are still different?
I'm attaching three outputs, for reference.
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- kallay
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- Mihaly Kallay
3 years 8 months ago #1077
by kallay
Best regards,
Mihaly Kallay
Replied by kallay on topic calculation of DBOC
Please download the patch for executables mrcc and mrcc_mpi. If you install the code from source, you should download mrcc.f. This will resolve your problem.
Best regards,
Mihaly Kallay
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3 years 8 months ago #1078
by Lorenzo
Replied by Lorenzo on topic calculation of DBOC
I've tried the patches and, indeed, MRCC now gives exactly the same results as Cfour, that's great, thanks a lot!!!
Too bad all my calculations fail with basis with basis set from AUG-PVTZ and larger ("executable xvdint finished with status 17152"), but this happens also with Cfour/CCSD calculations, so I suppose it is a Cfour problem and I'll ask on that forum.
Too bad all my calculations fail with basis with basis set from AUG-PVTZ and larger ("executable xvdint finished with status 17152"), but this happens also with Cfour/CCSD calculations, so I suppose it is a Cfour problem and I'll ask on that forum.
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