Calculation of spin orbit coupling constant
Posted: 05 Sep 2019, 15:49
Hi everyone,
I am a very newbie to DALTON, so right now I am having a project which is related to calculate the spin-orbit coupling constants Hso between First Lowest Singlet and Triplet Excited States, calculated at B3LYP/6-31G-(d)//M06. My molecule is BODIPY, you can check it at this paper: " Theoretical Determination of Electronic Spectra and Intersystem Spin−Orbit Coupling: The Case of Isoindole-BODIPY Dyes" (dx.doi.org/10.1021/ct500426h | J. Chem. Theory Comput. XXXX, XXX, XXX−XXX)
Can you help me to edit input file?
Thank you so much
I am a very newbie to DALTON, so right now I am having a project which is related to calculate the spin-orbit coupling constants Hso between First Lowest Singlet and Triplet Excited States, calculated at B3LYP/6-31G-(d)//M06. My molecule is BODIPY, you can check it at this paper: " Theoretical Determination of Electronic Spectra and Intersystem Spin−Orbit Coupling: The Case of Isoindole-BODIPY Dyes" (dx.doi.org/10.1021/ct500426h | J. Chem. Theory Comput. XXXX, XXX, XXX−XXX)
Can you help me to edit input file?
Thank you so much
