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

[Xiaoming Wang]

Hi Nuri,

Have you solved your problem? Why do you need construct the atomic basis 
functions? Isn't enough to use the MO coefficients?

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: h... at chem.uzh.ch 
>> Winterthurerstrasse 190 
>> CH-8057 Zürich, Switzerland 
>> --------------------------------------------------------------- 
>>
>> -----c... at googlegroups.com wrote: ----- 
>> To: cp2k <c... at googlegroups.com> 
>> From: Xiaoming Wang 
>> Sent by: c... 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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