Quadratic Response Calculation on LSDalton

 Posts: 20
 Joined: 02 Feb 2014, 21:49
 First name(s): John
 Last name(s): Martel
 Affiliation: UP
 Country: United States
Quadratic Response Calculation on LSDalton
Hello,
I am wondering if it is possible to run a quadratic response calculation on LSDalton. If so, can someone please provide a sample input file.
Thanks,
Jean
I am wondering if it is possible to run a quadratic response calculation on LSDalton. If so, can someone please provide a sample input file.
Thanks,
Jean
Re: Quadratic Response Calculation on LSDalton
Yes according to the manual it is possible to calculate quadratic response properties with LSDalton. Naturally the sample input would depend on the quadratic response property of interest. So what do you want to calculate?

 Posts: 20
 Joined: 02 Feb 2014, 21:49
 First name(s): John
 Last name(s): Martel
 Affiliation: UP
 Country: United States
Re: Quadratic Response Calculation on LSDalton
Thank you for your response. I need to compute the full dipole moment matrix , where μ_{11} is the state dipole moment of the ground state (GS), μ_{22} and μ_{33} are the state dipole moments of first and second excited states (ExS) and μ_{ij} is the transition dipole moment between state i and j, and naturally the transition energies.tkjaer wrote:Yes according to the manual it is possible to calculate quadratic response properties with LSDalton. Naturally the sample input would depend on the quadratic response property of interest. So what do you want to calculate?
Re: Quadratic Response Calculation on LSDalton
It turns out that "the transition dipole moment between exited states" have not been included in the released version of the code.
Can I ask you to make a feature suggestion on this forum  then I will promise to include this feature in the next release.
Can I ask you to make a feature suggestion on this forum  then I will promise to include this feature in the next release.

 Posts: 74
 Joined: 11 Nov 2013, 00:36
 First name(s): Youzhao
 Last name(s): Lan
 Affiliation: Institute of Physical Chemistry
 Country: China
Re: Quadratic Response Calculation on LSDalton
Why don't you use the dalton.x to do it?
Lan
Lan

 Posts: 11
 Joined: 06 Mar 2014, 17:23
 First name(s): JeanChristophe
 Last name(s): Denis
 Affiliation: HeriotWatt University
 Country: United Kingdom
Re: Quadratic Response Calculation on LSDalton
Hi Jean,
I am not sure what your excatly want to do, but I use Dalton to compute transition dipole moments between excited states. This can typically be requested by the following entry:
*QUADRA
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
50
JeanChristophe
I am not sure what your excatly want to do, but I use Dalton to compute transition dipole moments between excited states. This can typically be requested by the following entry:
*QUADRA
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
50
JeanChristophe

 Posts: 20
 Joined: 02 Feb 2014, 21:49
 First name(s): John
 Last name(s): Martel
 Affiliation: UP
 Country: United States
Re: Quadratic Response Calculation on LSDalton
Thanks Thomas, where do I enter the feature suggestion? I was not able to find it.tkjaer wrote:It turns out that "the transition dipole moment between exited states" have not been included in the released version of the code.
Can I ask you to make a feature suggestion on this forum  then I will promise to include this feature in the next release.
Thanks,
Jean

 Posts: 20
 Joined: 02 Feb 2014, 21:49
 First name(s): John
 Last name(s): Martel
 Affiliation: UP
 Country: United States
Re: Quadratic Response Calculation on LSDalton
Hi JeanChristoph,jd140 wrote:Hi Jean,
I am not sure what your excatly want to do, but I use Dalton to compute transition dipole moments between excited states. This can typically be requested by the following entry:
*QUADRA
.DOUBLE RESIDUE
.DIPLEN
.ROOTS
50
JeanChristophe
Thanks for your suggestion, I have used quadratic response to computer transition dipole moments between excited states. Problem is i have fairly large system with 1400 basis functions. I have figured that LSDalton will be more suited for it.
Thanks,
Jean
Re: Quadratic Response Calculation on LSDalton
"Feature suggestions" is at the same level as "Running LSDALTON" both under DALTON support
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