This thread is locked.Only browsing is available.
Top Page > Browsing
orbital coefficient
Date: 2015/04/06 03:34
Name: ZT

Dear all

I want to calculate LCAO for silver cluster with 38 atoms.
I considered s2p2d1 as basis functions and with 17 valance electrons (4p64d105s1) for Ag.

The output of LCAO are like this

Ag 0 s -0.00003 -0.22179 0.04112 0.14980 -0.00012 0.08112
1 s -0.00054 0.78512 0.49131 -0.52473 0.00025 -0.09596
0 px 0.00019 -0.00097 -0.00774 -0.01493 -0.00009 0.02011
0 py -0.00616 -0.00003 -0.00023 -0.00043 0.00359 0.00059
0 pz -0.00001 -0.00951 0.00648 0.00421 -0.00001 -0.00956
1 px -0.00058 -0.01578 -0.01161 0.09442 0.00265 -0.04304
1 py 0.01923 -0.00046 -0.00034 0.00269 -0.09311 -0.00125
1 pz 0.00001 0.09500 0.00046 -0.01735 0.00002 0.07133
0 d3z^2-r^2 0.00003 0.04400 -0.02650 0.04401 -0.00003 0.00824
0 dx^2-y^2 0.00026 0.00485 -0.01617 -0.01189 -0.00338 -0.05054
0 dxy -0.00415 0.00028 -0.00093 -0.00065 0.05803 -0.00296
0 dxz 0.00002 -0.00476 -0.02156 0.00749 0.00156 0.00759
0 dyz 0.00061 -0.00014 -0.00065 0.00018 -0.05292 0.00023

I don't know what is the meaning of '0s' and '1s' or '0px' and '1px'?

'0s' is the 5S Orbital and '1s' means 6S or 4S orbital?

Regards
メンテ
Page: [1]

Re: orbital coefficient ( No.1 )
Date: 2015/04/06 23:01
Name: T. Ozaki

Hi,

One may be able to consider physically that '0s' and '1s' correspond to 5s and 6s, respectively.
However, they are basis functions, and actually generated by an variational optimization method
implemented in OpenMX, which must be different from atomic 5s and 6s orbitals.

Regards,

TO
メンテ
Re: orbital coefficient ( No.2 )
Date: 2015/04/06 23:06
Name: ZT

Hi,

I need to calculate <i|5S>, <i|5P> and <i|4D> coefficients that '<i|' is Kohn-Sham eigenstate.
Is it correct using LCAO coefficientes for caculating these coefficients (<i|5S>, <i|5P> and <i|4D>) or
PDOS can be used?
I will be happy to hear any suggestion

Regards
メンテ
Re: orbital coefficient ( No.3 )
Date: 2015/04/07 09:28
Name: T. Ozaki

Hi,

<i|5S>, <i|5P> and <i|4D> are nothing but PDOS where overlap integrals between
basis functions are also taken into account as well as LCAO coefficients.

Regards,

TO
メンテ

Page: [1]