Dyson orbitals with MOLCAS

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

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

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Comments:
: 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