Quadratic Response Calculation on LSDalton

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JMartel
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Quadratic Response Calculation on LSDalton

Post by JMartel » 14 Mar 2014, 04:04

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

tkjaer
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Re: Quadratic Response Calculation on LSDalton

Post by tkjaer » 18 Mar 2014, 10:26

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?

JMartel
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Re: Quadratic Response Calculation on LSDalton

Post by JMartel » 18 Mar 2014, 13:08

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?
Thank you for your response. I need to compute the full dipole moment matrix Image, where μ11 is the state dipole moment of the ground state (GS), μ22 and μ33 are the state dipole moments of first and second excited states (ExS) and μij is the transition dipole moment between state i and j, and naturally the transition energies. :)

tkjaer
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Re: Quadratic Response Calculation on LSDalton

Post by tkjaer » 18 Mar 2014, 13:37

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.

lyzhao
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Re: Quadratic Response Calculation on LSDalton

Post by lyzhao » 18 Mar 2014, 13:44

Why don't you use the dalton.x to do it?

Lan

jd140
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Re: Quadratic Response Calculation on LSDalton

Post by jd140 » 18 Mar 2014, 14:49

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

Jean-Christophe

JMartel
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Re: Quadratic Response Calculation on LSDalton

Post by JMartel » 18 Mar 2014, 23:09

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 Thomas, where do I enter the feature suggestion? I was not able to find it.

Thanks,
Jean

JMartel
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Re: Quadratic Response Calculation on LSDalton

Post by JMartel » 18 Mar 2014, 23:12

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

Jean-Christophe
Hi Jean-Christoph,

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

tkjaer
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Re: Quadratic Response Calculation on LSDalton

Post by tkjaer » 19 Mar 2014, 10:01

"Feature suggestions" is at the same level as "Running LSDALTON" both under DALTON support

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