[CP2K-user] [CP2K:10343] transition dipole moment

Nuri Yazdani nuri.a.... at gmail.com
Tue Oct 9 11:31:18 UTC 2018

Hi Prof. Hutter,

I am trying to do such calculations. I have printed out the MOS from my 
calculations to do this, however, I am quite confused by the spatial 
representation and ordering of the d-orbitals... 

I am using the MOLOPT-DZVP basis set. For example, for Cs 
DZVP-MOLOPT-SR-GTH 1 2 0 2 6 3 2 1, I have 3x S, 6x P, and 5x D orbitals 
(this counting is also consistent with the length of my MOSs).

The S and P orbitals I can construct from the basis set, and (if CGS are a 
linear combination of gaussians) the p orbitals are px = x*CGS, py = y*CGS, 
pz =z*CGS, however, what is the ordering and form of the d orbitals?? i.e. 
what is r^2 equal to in each of the 5 last lines of this page: 


On Thursday, May 31, 2018 at 11:28:04 AM UTC+2, jgh wrote:
> Hi 
> this property is on our TO DO list. However, I cannot say when 
> it will become available. 
> If you want to calculate it yourself from the MO cube files 
> you need to use the Berry phase algorithm, meaning you need 
> mu = IMAG LOG <phi_a | exp(i*k*r) |phi_b> 
> However, this can be calculated much more efficiently from 
> the atomic basis functions. 
> regards 
> Juerg Hutter 
> -------------------------------------------------------------- 
> Juerg Hutter                         Phone : ++41 44 635 4491 
> Institut für Chemie C                FAX   : ++41 44 635 6838 
> Universität Zürich                   E-mail: hut... at chem.uzh.ch 
> <javascript:> 
> Winterthurerstrasse 190 
> CH-8057 Zürich, Switzerland 
> --------------------------------------------------------------- 
> -----cp... at googlegroups.com <javascript:> wrote: ----- 
> To: cp2k <cp... at googlegroups.com <javascript:>> 
> From: Xiaoming Wang 
> Sent by: cp... at googlegroups.com <javascript:> 
> Date: 05/24/2018 05:07PM 
> Subject: [CP2K:10343] transition dipole moment 
> Hi, 
> Is it possible for CP2K to output the transition dipole moment <phi_A | r 
> | phi_B>  between two KS states, say HOMO to LUMO transition? 
> I tried to calculate the integral by printing the MO_CUBE files which are 
> the phi_A and phi_B and then do the integration. This is fine for 
> molecules or in other word non-periodic systems. But for periodic systems, 
> the result was not as expected, maybe due to the position 
> operator is ill-defined in that case. So how to evaluate the transition 
> dipole integral for periodic systems with the MO_CUBE files known? 
> Best, 
> Xiaoming     
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