Dyson orbitals with MOLPRO

Benoit BRAIDA benoit.braida at lcp.u-psud.fr
Thu Feb 14 08:12:59 GMT 2002

Dear Users,

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

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 
MOLPRO (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 MOLPRO package, but this require knowing exactly how CI 
wavefunction are stored during calculations.

Could somebody help me on that point ?

Best regards,



Laboratoire de Chimie Physique
Groupe de chimie théorique
Batiment 490
Université Paris Sud
Phone: (33) 1 69 15 61 91
Fax :  (33) 1 69 15 44 47
Email: braida at 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
Phone: (31) 20 444 75 46
Fax: (31) 20 444 76 29
Email: braida at lcp.u-psud.fr

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