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Dear all,
I have a
question about setting up calaulations at different electronic states in
G98.
The first example is how to
remove one electron from different orbitals (e.g. HOMO, HOMO-1....) to calculate
different ionization potential energy at
different final electronic states
In G98, I use "alter" command to switch two
orbitals (say HOMO and HOMO-1) and let G98 to remove one electron from
the "switched HOMO"
orbital. Unfortunely, G98 always removes the "original" HOMO
orbital.
The another example is about the
different spin state of Fe(II)/Fe(III) (or say transition metal).
As you know, iron compunds always have mixed spin
sate. The question is how to setup different spin sate in G98?
Could anyone show me
how to perform this kind of calculations?
Any comment or suggestion is welcomed and
appreciated.
Gavin
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