MOLDEN output for UHF

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Vladimir
Posts: 1
Joined: 21 Jan 2018, 13:42
First name(s): Vladimir
Last name(s): Konjkov
Affiliation: programmer
Country: Russian Federation

MOLDEN output for UHF

Post by Vladimir » 21 Jan 2018, 14:38

Hell.

I'am developer of https://github.com/Konjkov/molden2qmc program and tested Dalton MOLDEN output for that purpose.

I found that the case of RHF all works fine, but in the UHF case only Alpha orbitals has dumped to the file and occupation numbers are very strange.

Сould you please comment on these strange results.

Best Vladimir.
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hjaaj
Posts: 260
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: MOLDEN output for UHF

Post by hjaaj » 22 Jan 2018, 12:36

Hi

UHF is not implemented in Dalton. Your calculation was a ROHF calculation, that is, alpha and beta spinorbitals are the same. The occupation numbers are 2.0 for the doubly occupied orbitals and 1.0 for the singly occupied orbital (and 0.0 for the empty/virtual orbitals).

If you run a CASSCF then the orbitals in the molden.inp file will be the natural orbitals diagonalizing the density matrix, and the occupations of the active orbitals will be the natural orbital occupations. The sum of all occupations will always be the total number of electrons.

-- Hans Jørgen.

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