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