| 5:47:11 PM PDT - Tue, Oct 29th 2019 |
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I know TDDFT in NWCHEM can include triplet states vertical excitation energies. But has it implemented analytical gradient in UHF TDDFT?
In GAMESS analytical gradient can be used it with UHF TDDFT, UHF and ROHF SF-TDDFT, which greatly facilitates the geometry search of triplet states, MECIs, important in photochemistry, etc. I have tried the UHF-TDDFT gradient of triplet oxygen(2019 R1 Patch1) and SF-TDDFT geometry search of the triplet state of a petscide molecule.
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