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Results tagged with casscf
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user 63
For questions about performing Complete Active Space Self Consistent Field calculations
29
votes
Is there a free package with robust CASSCF functionality?
TZVPP TightSCF
%casscf
nel 2
norb 4
end
* xyz 0 1
Be 0 0 0
*
Some resources for CASSCF:
General functionality is reported in this tutorial. … A 90-page document from the developers entirely dedicated to CASSCF (free registration required). (This can be found in the Downloads section of the ORCA Forum under "CASSCF Tutorial".) …
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