[molpro-user] problem reg. the unit of derivative coupling and gradient of energy difference

Jyotirmoy Ray jyotirmoy001ray at gmail.com
Tue Jun 7 12:22:55 CEST 2016

Hello molpro users,
         I am trying to calculate the minimum energy conical intersection
point in MOLPRO. Here I am using CASSCF level of theory. In the .log file
it prints the derivative couplings and gradient of energy difference at the
minimum energy conical intersection. I would like to know in which unit
molpro is printing these two quantity. In the .log file or .out file it is
not mentioning any unit, even in the molpro user manual also it is not

         If anybody has any idea about this please tell me.

Thanking you

*Mr. Jyotirmoy RayInt. PhD. studentSGR's labInorganic & Physical Chemistry
UnitIndian Institute of Science, BangalorePin-560 012Mobile No. :
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://www.molpro.net/pipermail/molpro-user/attachments/20160607/33d8c950/attachment.html>

More information about the Molpro-user mailing list