Re: Question of SUPSym example

Posted by Steven on November 11, 2015 at 17:00:04:

In Reply to: Question of SUPSym example posted by Haibei HUANG on November 11, 2015 at 03:56:42:

: Dear MOLCAS developers and users,

: In the examples of Molcas chapter 10.1 Computing high symmetry molecules, SUPSym keyword is only applied to some of orbitals in the molecules. As far as I know, shouldn't it classify all orbitals (occupied and unoccupied) into different groups according to their symmetries?

Yes, you should.

However, it's now always easy to identify the orbitals belonging to different irreps, and sometimes they are mixed, so you can't easily assign the irrep.

We are working on a way to automatically try to assign orbitals to irreps of higher point groups, so keep an eye out for such a feature in the changelog of one of the next Molcas versions.

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Re: Question of SUPSym example Haibei HUANG 02:48:00 11/12/15 (0)

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if B is 1s22s22p1, what is Li?

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Comments:
: : Dear MOLCAS developers and users, : : In the examples of Molcas chapter 10.1 Computing high symmetry molecules, SUPSym keyword is only applied to some of orbitals in the molecules. As far as I know, shouldn't it classify all orbitals (occupied and unoccupied) into different groups according to their symmetries? : Yes, you should. : However, it's now always easy to identify the orbitals belonging to different irreps, and sometimes they are mixed, so you can't easily assign the irrep. : We are working on a way to automatically try to assign orbitals to irreps of higher point groups, so keep an eye out for such a feature in the changelog of one of the next Molcas versions.

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