Posted by Benoit BRAIDA on February 14, 2002 at 09:21:56:

Dear All,

I would like to know if it is possible to calculate "Dyson" Orbitals using MOLCAS ?

A Dyson orbital is defined as the overlap between the Ground State wave function of a N-electrons system and the wavefunction of an ionic state (N-1 electrons state). This overlap between wave functions differing by one electron (N and N-1 respectively) thus give a one electron function, which is a so-called Dyson orbital.

To be as exact as possible, such calculation requires large CI wavefunctions for neutral and ions.

If it is not possible to calculate those functions directely with MOLCAS (which I suspect : I haven't found any entry about Dyson Orbitals in the manual), I can imagine that it is possible to calculate Dyson orbitals throught a small routine that uses programs of MOLCAS package, but this require knowing exactly how CI wavefunction are stored during calculations.

Could you help me on that point ?

Best regards,

Benoit.

--

Benoit BRAIDA

Laboratoire de Chimie Physique

Groupe de chimie théorique

Batiment 490

Université Paris Sud

91405 ORSAY CEDEX

Phone: (33) 1 69 15 61 91

Fax : (33) 1 69 15 44 47

Email: braida@lcp.u-psud.fr

Temporary Address (until June 2002):

c/o Prof. E. J. Baerends

Vrije Universiteit Amsterdam

FEW, Theoretical Chemistry

De Boelelaan 1083

1081 HV Amsterdam

Netherlands

Phone: (31) 20 444 75 46

Fax: (31) 20 444 76 29

Email: braida@lcp.u-psud.fr

- Re: Dyson orbitals with MOLCAS
**Per Åke Malmqvist***09:35:27 2/14/02*(0) 130.235.29.112

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