[CP2K:3813] Re: TDDFPT unrestricted output reading

hut... at pci.uzh.ch hut... at pci.uzh.ch
Fri May 4 09:49:31 CEST 2012


Hi

in an unrestricted calculation the spin symmetry is no longer
given. This also means that in TDDFT you cannot determine
the symmetry of the excitation.
Only if you have a restricted ground state you can have
(unambigously) singlet and triplet excitations.

regards

Juerg 

--------------------------------------------------------------
Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
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-----cp... at googlegroups.com wrote: -----
To: cp2k <cp... at googlegroups.com>
From: StKolev 
Sent by: cp... at googlegroups.com
Date: 05/04/2012 07:57AM
Subject: [CP2K:3813] Re: TDDFPT unrestricted output reading

Thank you for the answers!
And how to determine the spin of the transitions from the output? As
you specify "unrestricted" it should calculate both singlets and
triplets (my system is in singlet (S0) initial state).

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