Calculation of spin orbit coupling constant

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ndhieu92
Posts: 3
Joined: 04 Sep 2019, 07:51
First name(s): Hieu
Middle name(s): Dinh
Last name(s): Nguyen
Affiliation: Kunsan Univ
Country: Korea, Republic of

Calculation of spin orbit coupling constant

Post by ndhieu92 » 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 build an input file and also please instruct me to calculate for one molecule?

Thank you so much :oops:

hjaaj
Posts: 317
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Calculation of spin orbit coupling constant

Post by hjaaj » 06 Sep 2019, 10:23

I suggest that you e-mail the authors of that paper and ask them to send you a copy of the relevant dalton input files.

ndhieu92
Posts: 3
Joined: 04 Sep 2019, 07:51
First name(s): Hieu
Middle name(s): Dinh
Last name(s): Nguyen
Affiliation: Kunsan Univ
Country: Korea, Republic of

Re: Calculation of spin orbit coupling constant

Post by ndhieu92 » 06 Sep 2019, 12:13

thank hjaaj for your comment, haha. That is a very good idea.

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