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| the_nevpt2_program [2023/12/23 17:03] – [General considerations] werner | the_nevpt2_program [2024/01/08 13:24] (current) – external edit 127.0.0.1 |
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| ''DF-NEVPT2''. | ''DF-NEVPT2''. |
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| If you encounter an error exit due to non-zero Fock-matrix elements, the following can help: | ''If you encounter an error exit'' due to non-zero Fock-matrix elements, the following can help: |
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| * In state-averaged CASSCF calculations, save state-specific canonical or natural orbitals in multi, e.g. for the second state in symmetry 1: ''NATORB,2141.2,state=2.1''. Do this for each state you want to treat by NEVPT2 with a different record. If you hit in multi the message "too many NATORB directives", you can use a subsequent CASCI calculation to add more NATORB directives. | * In state-averaged CASSCF calculations, save state-specific canonical or natural orbitals in multi, e.g. for the second state in symmetry 1: ''NATORB,2141.2,state=2.1''. Do this for each state you want to treat by NEVPT2 with a different record. If you hit in multi the message "too many NATORB directives", you can use a subsequent CASCI calculation to add more NATORB directives. |