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#1 2022-09-16 15:07:21

barth371
Member
Registered: 2022-09-16
Posts: 2

[SOLVED] Help with the unit used in EFLD

Hello everyone !

I'm currently working as a postdoc in the LCPQ under the supervision of Pr. Guihéry and Dr. Suaud.

I'm doing calculations with an electric field, but I'm not sure of the unit of the perturbation strength in the FFPT program. I would assume that it is in atomic unit, but I'm surprised because for a value of 0.01 a.u. I can see noticeable change in the electronic spectrum with Orca but not with Molcas for the same molecule.

Can someone confirm me the unit used in EFLD ?

I really thank you in advance and wish you a good day.

Best regard,

Barthélémy

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#2 2022-09-19 08:43:48

Ignacio
Administrator
From: Uppsala
Registered: 2015-11-03
Posts: 1,003

Re: [SOLVED] Help with the unit used in EFLD

My best guess is atomic units, but maybe EFLD is not the keyword you want? If you want to perform a calculation with a uniform external electric field, it seems you should use DIPO.

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#3 2022-09-19 15:12:31

barth371
Member
Registered: 2022-09-16
Posts: 2

Re: [SOLVED] Help with the unit used in EFLD

You're right, I didn't see the DIPO keyword.

Thank you very much ! smile

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