CCL: Non-adiabatic mechanism
- From: quartarolo|-|unical.it
- Subject: CCL: Non-adiabatic mechanism
- Date: Sun, 10 Apr 2011 20:14:03 +0200
Sent to CCL by: quartarolo---unical.it
Dear Bonoirt,
I suppose you are searching for the spin crossing surface between two
different spin multiplicities states. I recently used the free quantum
chemistry ORCA (http://www.thch.uni-bonn.de/tc/orca/). See for example
at page 143 of the manual.
best regards
domenico
Chemistry Department, Università della Calabria (Italy)
I'm writing to enquire about if there is a method to
localize the
transition state of the passage from the singlet to the triplet
state for a given system.
Sincerely,
Bonoirt
----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.