Pair Densities in Dalton

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periodic
Posts: 2
Joined: 12 Jan 2015, 12:16
First name(s): Steven
Last name(s): Vusic
Affiliation: PhD student
Country: Belgium

Pair Densities in Dalton

Post by periodic » 20 Jan 2015, 11:19

Is it possible to obtain a MP2 pair density (two-electron density) in Dalton/lsDalton, at least for small systems? I need it for systems with a few electrons.

Regards,

Stefan

hjaaj
Posts: 357
Joined: 27 Jun 2013, 18:44
First name(s): Hans Jørgen
Middle name(s): Aagaard
Last name(s): Jensen
Affiliation: Universith of Southern Denmark
Country: Denmark

Re: Pair Densities in Dalton

Post by hjaaj » 01 Mar 2015, 14:38

periodic wrote:Is it possible to obtain a MP2 pair density (two-electron density) in Dalton/lsDalton, at least for small systems? I need it for systems with a few electrons.

Regards,

Stefan
How do you want it ???

-- Hans Jørgen

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