Firefly and PC GAMESS-related discussion club


 
Learn how to ask questions correctly  
 
 
We are NATO-free zone
 



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 thanks

Bernhard


[ Previous ] [ Next ] [ Index ]           Fri Jun 7 '19 1:55pm
[ Reply ] [ Edit ] [ Delete ]           This message read 724 times