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

Xiaoming Wang wxia... at gmail.com
Wed Oct 10 12:49:34 UTC 2018

```Hi Nuri,

Are you using the MOS? The mo coefficients are not normalized, how do you
solve this problem?

Best,
Xiaoming

On Tuesday, October 9, 2018 at 7:31:19 AM UTC-4, Nuri Yazdani wrote:
>
> 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:
> https://www.cp2k.org/basis_sets?
>
> Cheers,
> Nuri
>
>
>
>
> 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
>> Winterthurerstrasse 190
>> CH-8057 Zürich, Switzerland
>> ---------------------------------------------------------------
>>
>> -----cp... at googlegroups.com wrote: -----
>> To: cp2k <cp... at googlegroups.com>
>> From: Xiaoming Wang
>> Sent by: cp... at googlegroups.com
>> 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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>
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