[Wien] pure d-orbital component

[Gerhard Fecher]

In case you wonder that there is no t2g state:
Pnma has only twofold rotational axes (+inversion + 3 mirrorplanes),
and the point group of Gamma (D2h) has no triply degenerate irreducible representation.
the three dxy, dxz, dyz basis functions belong to the representations b1g, b2g, b3g, respectively.

Ciao
Gerhard

====================================
Dr. Gerhard H. Fecher
Institut of Inorganic and Analytical Chemistry
Johannes Gutenberg - University
55099 Mainz
________________________________________
Von: wien-bounces at zeus.theochem.tuwien.ac.at [wien-bounces at zeus.theochem.tuwien.ac.at] im Auftrag von shamik chakrabarti [shamikphy at gmail.com]
Gesendet: Freitag, 8. Januar 2010 07:11
An: A Mailing list for WIEN2k users
Betreff: Re: [Wien] pure d-orbital component

Dear Pan Deng,

change the ISPLIT value in case.struct from 8 to 2.....see case.struct file information in user guide....


On 1/2/10, Pavel Novak <novakp at fzu.cz<mailto:novakp at fzu.cz>> wrote:
Dear colleague,

you can use the program QTL - see the usersguide.

Pavel On Sat, 2 Jan 2010, 潘登 wrote:

Dear All,
     I was about to calculate the structure of space group Pnma.When
plotted the dos of d-orbital for each component such as dz2.Unfortunely, the
component was mixed up together,it is impossible to distinguish the t2g and
eg.So I am wondering is there an easy way to get the pure component of each
orbital.

     Thank all.

   Pan Deng
Nanjing University


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