Firefly and PC GAMESS-related discussion club


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



Outputing lowdin/mulliken charges and spins at every step

Pedro Silva
pedros@ufp.edu.pt


I am trying to optimize the geometry of a separated radical pair using DFT. I have combined the orbitals of the separated radicals using the "combo" utility, but SCF collapses into a  solution without separated radicals. After a lot of orbital/converger tinkering, I have been able to converge to the requested solution, but upon geometry optimization I get the "collapsed" lower energy solution instead. I know it is hard to get these separated radicals in FF, but I thought that I might search the output for the atomic spin populations and identify the last geometry with the correct spin distribution. Unfortunately, that information is only output for the first and last geometry. I have searched the documentation and failed to find out how to request FF to print the atomic spin populations and charges at every optimization step. Is there some option I am missing?
[ Previous ] [ Next ] [ Index ]           Tue Aug 30 '16 9:22pm
[ Reply ] [ Edit ] [ Delete ]           This message read 173 times