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Invalid spatial symmetry

  • SNorth
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4 years 6 months ago #897 by SNorth
Invalid spatial symmetry was created by SNorth
Hello All,

I am trying to run a mcscf calculation for the B1u symmetry of the Th2+ ion, followed by ccsdt. Everything seems to be fine until I reach the mrcc program, and then I receive an error saying that I have an invalid spatial symmetry. I usually have to rotate the orbitals at the multi level in order to get coupled cluster to run, but that does not seem to be the problem here. Any help would be most appreciated!

Thanks,
Sasha

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File Name: Th2_mrcc.tar.gz
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  • SNorth
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4 years 6 months ago #898 by SNorth
Replied by SNorth on topic Invalid spatial symmetry
I meant to mention, I am running this on Molpro 2010.

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  • kallay
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4 years 6 months ago #899 by kallay
Replied by kallay on topic Invalid spatial symmetry
Dear Sasha,
Something strange is happening here. You have, in principle, 203 correlated orbitals. The occupation vector (many integers under "MRCC Input:") is correct as it has 203 elements. However, the number of the orbitals is not correctly passed to mrcc, because the number of spatial orbitals printed by mrcc is only 18. As this number is read from the interface file fort.55, I think this file may be corrupted. You should contact the developers of Molpro concerning this problem.
Best regards,
Mihaly Kallay

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