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| 8:25:15 AM PDT - Thu, Aug 22nd 2013 |
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Dear developers;
I would like to perform an optimization on the
locked orbital configuration and I am not sure
whether I can do it or not. The principle story is
simple; imagine there is a three fold degenerate
state of Tg (No.;50,51,52) and we have two
situations (by adding 3 electrons to this state);
Low spin === 50(up-dn), 51(up)
High spin == 50(up),51(up),52(up)
The question is a low spin state with the higher
energy than previous one. This spin state, can be
called spin-flip state;
LS(spin flip)===50(up),51(dn),52(up)
I would like to do it within DFT, by fixing
configuration of orbital. In principle it should
be possible.
I would be grateful, if somebody give a hint to me.
Best regards,
Shahab
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S. Shahab Naghavi
(SISSA)
Scuola Internazionale Superiore di Studi Avanzati
Via Bonomea 265, Tireste, Italy
Phone: +39-403787448
Email(1): snaghavi@sissa.it
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