non-adiabatic coupling

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jtravers70
Posts: 13
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
Country: United States

non-adiabatic coupling

Post by jtravers70 » 01 Dec 2013, 22:14

Dear Dalton experts

I tried to use DALTON 2013 to compute the first order electronic non-adiabatic coupling matrix element. I found in the manual there is a related keyword (.FNAC) and also a test example with a keyword NACME. I am wondering if there is a detailed document for this part of the calculation. Also, can this be done at the LR-TDDFT level of theory? Thanks!

Best

JT

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