× 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:
  • 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 :)

interface to Dirac

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2 months 3 weeks ago #1281 by kipeters
interface to Dirac was created by kipeters
In the instructions for interfacing MRCC to DIRAC, it mentions to make sure to do a full integral transformation. Does this mean to include all orbitals in MOLTRA, both core and virtual or can I keep my frozen core definition there and just just include all virtual in the MOLTRA cutoff?

regards,  -Kirk

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2 months 3 weeks ago #1282 by kallay
Replied by kallay on topic interface to Dirac
Of course, you can freeze the core and virtual orbitals. It just means that you should generate the full MO integral list within correlated MO basis, that is, don't run, e.g., an MP2 calculation, which requires only a part of the MO integral list.

Best regards,
Mihaly Kallay

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2 months 3 weeks ago #1283 by kipeters
Replied by kipeters on topic interface to Dirac
perfect. Thanks for the quick reply!

best regards, -Kirk

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1 month 2 days ago #1297 by kipeters
Replied by kipeters on topic interface to Dirac
I've finally gotten around to trying this, but of course running into problems. Should the MINP generated by dirac_mointegral_export work for a closed-shell calculation without any modifications? I think I've figured out how to add in my open-shell electrons in refdat, but for the closed-shell case, dmrcc gives:

CC( 2 ) calculation


Allocation of7500.0 Mbytes of memory...
Number of spinorbitals: 584
Number of alpha electrons: 10
Number of beta electrons: 0
Spin multiplicity: 2
z-component of spin: 5.0
Spatial symmetry: 1
Convergence criterion: 1.0E-06
Invalid spatial symmetry!

Fatal error in exec xmrcc.

hints?

regards, -Kirk

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1 month 2 days ago #1298 by kallay
Replied by kallay on topic interface to Dirac
Dear Kirk,
Can you also post your MINP, fort.55, and fort.56 files?
Which version of Dirac are you using?

Best regards,
Mihaly Kallay

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1 month 2 days ago - 1 month 2 days ago #1299 by kipeters
Replied by kipeters on topic interface to Dirac
MINP, fort.55, and fort.56 attached

I'm using a developer's version of Dirac 22.0 

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File Name: kirk.tar.gz
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Last edit: 1 month 2 days ago by kipeters. Reason: wrong version of Dirac

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