|
|
|
|
| 3:00:59 AM PDT - Tue, Sep 3rd 2013 |
|
Hi Niri,
I notice that, if you optimize the structure with the open-shell singlet, you get nearly the same
spin-contamination <S2>=0.414265 of Gaussian09. I think the structure of open-shell singlet is similar
to triplet than singlet.
Shahab
|
|
|
|
--
ººººººººººººººººººººººººººººººººººººººººººººººººººººººººº
S. Shahab Naghavi
(SISSA)
Scuola Internazionale Superiore di Studi Avanzati
Via Bonomea 265, Tireste, Italy
Phone: +39-403787448
Email(1): snaghavi@sissa.it
ººººººººººººººººººººººººººººººººººººººººººººººººººººººººº
|