Transition Density matrices

12 views
Skip to first unread message

Aristotle Papakondylis

unread,
May 5, 2025, 6:34:53 AM5/5/25
to molpro-user
Dear molpro community,
does anybody know if there is any way I can prevent transition density matrices from being saved in the wfu file when I save densities at the MRCI level? The file quickly becomes exceedingly large in the case of many roots. Thank you.
Aristotle Papakondylis

--
_________________________________
Aristotle Papakondylis
Associate Professor
Physical Chemistry Laboratory
Department of Chemistry
National & Kapodistrian University of Athens
Panepistimiopolis Zografou
15771 Athens, Greece
Phone:(+30210)7274565
e-mail: papako...@chem.uoa.gr
_________________________________

Reply all
Reply to author
Forward
0 new messages