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Excited State Optimization #3106

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Sulstice opened this issue Dec 13, 2023 · 3 comments
Open

Excited State Optimization #3106

Sulstice opened this issue Dec 13, 2023 · 3 comments

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@Sulstice
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Hello

is it possible for excited state optimization in psi4 and search for a transition in the excited state?
@loriab
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loriab commented Dec 14, 2023

TS optimization is possible, and following an excited state is possible. The main difficulty is psi4 is lacking cheap excited state methods with analytic gradients. So no CIS, and TDDFT would use finite-difference gradients. If it's EOM-CC2 or EOM-CCSD (or a well-characterized by docc/socc SCF), Psi can help.

@JonathonMisiewicz
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Can you give me an example of TDDFT using finite difference gradients? I have the vague memory that I got an error the last time I tried that.

@Sulstice
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@mitchell-travis87

Can you chime in here?

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@loriab @Sulstice @JonathonMisiewicz