[molpro-user] crystal field splitting

[vamshi mohan]

Dear Wangwei,

I use MOLPRO to obtain d-d transitions in crystal systems. The way we do is
to consider one CrO6 octahedra (if the materials is some chromium oxide
with octahedral coordination) from the material system and embedded in an
appropriate potential that recovers the long range Coulomb interactions.
Then we treat the electrons in this small set of atoms using MOLPRO HF and
post-HF calculations to obtain the energies of the d-levels. From this we
obtain the d-d splittings. Hope this helps you.

Regards
Vamshi

On Tue, Aug 25, 2015 at 6:11 PM, Lan, Wangwei <wl13c at my.fsu.edu> wrote:

> Dear Molpro user:
>
>
> I am a newbie in computational chemistry area. Recently, I want to
> calculate d orbital splitting  of Cr in our crystal system. From the group
> theory analysis, I can determine the d orbitals should have configuration
> like (dx2-y2,dxy), (dxz,dyz),dz2. However, I can't get the quantitative
> splittings from ab inito calculation. Is it possible to get the orbital
> splitting by using Molpro? Can someone give me some hint because I never
> use Molpro before, but I saw some paper dealing with d-d transitions using
> this package. Thanks very much.
>
>
>
>
> Sincerely
>
> Wangwei
>
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>



-- 
********************************************************************
Vamshi Mohan Katukuri
Research Scientist
Institute of Theoretical Physics
Ecole Polytechnique Federale De Lausanne
CH-1015 Lausanne
Switzerland
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