[DFTB-Plus-User] the order of atomic orbitals in dftb+

Bálint Aradi aradi at uni-bremen.de
Tue Mar 15 08:57:55 CET 2016

Dear Xing,

> When the "eigenvec.out" is open,  there are labels like d1, d2, d3, d4, d5 to indicate the order of atomic orbitals. 
> May I ask what are the exact meanings for these labels, should they correspond to the increased order of magnetic(m) quantum number for the Slater orbital, 
> like d1->d(m=-2) , d2->d(m=-1), d3->d(m=0), d4->d(m=1), d5->d(m=2)?

Yes, they do, and they refer to real tesserals. The order is the following:

p1: y
p2: z
p3: x

d1: xy
d2: yz
d3: z^2
d4: xz
d5: x^2 - y^2

  Best regards,


Dr. Bálint Aradi
Bremen Center for Computational Materials Science, University of Bremen

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