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| 10:41:21 AM PDT - Mon, Aug 26th 2013 |
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Dear Niri,
Thanks a lot for your complete answer. I compiled the
newest version of nwchem and tried what you said, and
it is perfect. My question is, if I knew the
structural change is so small to change the ordering of
orbitals, then optimization should be possible with the
"occup" keyboard. Because I noticed that "occup"
keyboard keeps the ordering as I defined in
input. An infinitesimal change shouldn't perturb the
correct ordering.
Moreover, I did a trick to get my desired structure, in
GAMESS, but I would like to replicate it with
nwchem. In that code, I used D5d symmetry, and within
this symmetry the only possibility is T==E+A
(E_up,E_dn,A_up). The code follow this symmetry, and I
can get it converged for Sz=1/2, which is not the
ground state (L=2). In the NWCHEM, the code break the
symmetry---which is absolutely true--- to obtain the
ground state but I want to avoid it by follow the
symmetry blindly. ADAPT doesn't change the outcome.
However, I think "occup" will do the same.
Thanks in advance, for your time and concern.
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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