iOpenShell » Q-Chem specific questions » ESP of the transition density

ESP of the transition density

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Author Post
Member
Registered: Mar 2018
Posts: 1
Hello,

I would like to compute electrostatic potential of the transition density (with ESP_TRANS?) between excited states, not between GS and excited state,
and I am wondering whether Q-chem can do it.
Any comments would be appreciated.
Administrator
Registered: Oct 2017
Posts: 10
Yes. You need to specify cc_state_to_opt keyword

Page: 1

iOpenShell » Q-Chem specific questions » ESP of the transition density