analytical gradient of LR-TDDFT

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Posts: 13
Joined: 01 Dec 2013, 22:07
First name(s): John
Last name(s): Travers
Affiliation: Boston University
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analytical gradient of LR-TDDFT

Post by jtravers70 » 09 Dec 2013, 16:40

Dear Dalton experts,

I was trying to do excited state geometry optimization using the analytical gradient of LR-TDDFT. I did not find the relevant part of the manual that describes the gradient calculation of LR-TDDFT. so, I am wondering if this function available in dalton? if yes, how to use it? Thank you for your help!

Best wishes


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Posts: 519
Joined: 27 Jun 2013, 16:32
First name(s): Jógvan Magnus
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Affiliation: Hylleraas Centre, UiT The Arctic University of Norway
Country: Norway

Re: analytical gradient of LR-TDDFT

Post by magnus » 11 Dec 2013, 16:52

This is not implemented in dalton, however, lsdalton has this capability. You'll find information about it in the lsdalton manual and also there is a testcase called Excited_state_opt located in LSDALTON/test/geomopt/ that you can use.

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