Firefly and PC GAMESS-related discussion club
Learn how to ask questions correctly
Calculation of zero-field splitting
Bernhard Dick
bernhard.dick@chemie.uni-regensburg.de
Dear all,
is there a way to calculate the dipolar tensor (spin-spin dipole-dipole interaction) for a triplet state in FIREFLY? I would like to know the orientation of the main axes of this tensor. The aim is to calculate the populations of the triplet sublevels produced by SOC from an excited singlet state to these triplet states.
many thanksBernhard
![[ Previous ]](/ceilidh-icons/ceil_prv.gif)
![[ Next ]](/ceilidh-icons/ceil_nxt.gif)
![[ Index ]](/ceilidh-icons/ceil_ind.gif)
Fri Jun 7 '19 1:55pm
![[ Reply ]](/ceilidh-icons/ceil_rep.gif)
![[ Edit ]](/ceilidh-icons/ceil_edt.gif)
![[ Delete ]](/ceilidh-icons/ceil_del.gif)
This message read 1627 times