[molpro-user] trans in ci

[Alexander Mitrushchenkov]

Dear Masaru,

The orbitals you refer to are the doubly occupied ones. As such, they 
are invariant to arbitrary unitary transformation. The 'true' natural 
orbitals, which are obtained by diagonalizing the active density matrix, 
have occupation numbers between 0 and 2, and are the same in serial and 
parallel.
In any case, the properties you can derive from these orbitals, should 
be the same. Eventually, we will program additional transformation such 
as doubly occupied orbitals are then eigenfunction of canonical Fock 
matrix, then they will be identical in any run.

Best wishes,

Alexander

Le 07/04/2012 04:53, Masaru Fukushima a écrit :
> Dear Andy,
>
> Thanks for your response.
> I've just tested your 'nightly' version.  The results, such as ci 
> energies and transition moments, for my NO3 jobs are the same for two 
> parallel and serial executions.  But the natural orbitals ( wave 
> functions ) with only a_1 symmetry derived from the two ci executions 
> are different, not only the order, but also the values. Thanks.
>
> best wishes,
> Masaru Fukushima
>
>
>
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-- 
Dr. Alexander Mitrushchenkov, IGR
Laboratoire de Modélisation et Simulation Multi Echelle
UMR 8208 CNRS
Université Paris-Est Marne-la-Vallée
5 Bd Descartes
77454 Marne la Vallée, Cedex 2, France

Phone:    +33(0)160957316
Fax:      +33(0)160957320
e-mail:   Alexander.Mitrushchenkov at univ-mlv.fr