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Results tagged with casscf
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user 8598
For questions about performing Complete Active Space Self Consistent Field calculations
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Do you have to rotate orbitals in a CASSCF calculation for each of the intermediates along a...
I am trying out how to do CASSCF and I am computing the energies along a reaction. … I understand that CASSCF calculations may require orbital rotations, but how do I approach it if I am to do it across all the images of a reaction? …
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