[molpro-user] trans in ci

[Andy May]

Masaru,

We reproduced the problem and have now fixed the code. The fix is 
immediately available if you download the 'nightly' version of the code, 
and will also appear in the next official patched version.

Best wishes,

Andy

On 14/03/12 23:12, Masaru Fukushima wrote:
> 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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