[molpro-user] trans in ci
Masaru Fukushima
fukushim at hiroshima-cu.ac.jp
Wed Mar 14 23:12:53 GMT 2012
Dear Molpro users,
I'm now calculating electronic transition moments under ci, and
I found that trans under ci gives different transition moments
between parallel and serial executions, while the ci energies
are the same. It seems that natural orbitals ( wave functions )
derived from parallel and serial ci executions are different. My
calculations executed under " version = 2010.1, Patch level =
25 ".
Thanks.
best wishes,
Masaru Fukushima
Hiroshima City University
Hiroshima 731-3194, Japan
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