how to set MULTIPLICITY keyword

[Moon Moon]

Hi, could you please me help me ?

When preparing inp file, how to set the MULTIPLICITY ?

Or any value is OK ?

The manual for this keyword is too simple.

Any suggestions will be appreciated.

[Thomas Kühne]

No, not every value is OK, it depends on what you would like to simulate. 

I.e. MULTIPLICITY 1 for a singlet, 2 for doublet etc. as exactly written in 

the manual. 

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==============================

Thomas D. Kühne

Dynamics of Condensed Matter

Chair of Theoretical Chemistry

University of Paderborn

Warburger Str. 100

D-33098 Paderborn

Germany

thomas...@upb.de

+49/(0)5251/60-5726