calculation of DBOC

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6 months 2 days 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
The total diagonal Born-Oppenheimer correction (DBOC) is:        631.448227 cm-1
while the Cfour calculation gives
 The total diagonal Born-Oppenheimer correction (DBOC) is:        627.971707 cm-1

Any idea why they are still different?
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​​​​​​​I'm attaching three outputs, for reference.

File Attachment:

File Name: cfour.txt
File Size:162 KB

File Attachment:

File Name: mrcccctol12.txt
File Size:239 KB

File Attachment:

File Name: mrcccctol8.txt
File Size:219 KB
Attachments:

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6 months 6 hours ago #1077 by 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
The following user(s) said Thank You: Lorenzo

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5 months 4 weeks 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.

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