Re: Abs_M and Omega in 7.9 version

[ Molcas user's WWWBoard ]

Posted by Steven Vancoillie on September 10, 2015 at 09:19:31:

In Reply to: Abs_M and Omega in 7.9 version posted by Ivan Cernusak on July 23, 2015 at 15:01:39:

: From vers. 7.9 Molcas RASSI prints msg:
: Omega values will not be computed.
: Looks like it does it unconditionally.

Please make a bug report.

: Also Abs_M are not printed in spin-free version.
: Why?

This seems to be a consequence of unconditionally
disabling JZ request above.

It would help if you have a small example,
then the bug report can be handled quickly.

Also, not that 7.9 is a developer version, fixes
can only be made available for 8.0 and 8.1.
(You will have to backport a patch to 7.9).


Follow Ups:

Post a Followup



if B is 1s22s22p1, what is Li?



[ Follow Ups ] [ Post Followup ] [ Molcas user's WWWBoard ]