A term Magnetic Circular Dichroism

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Sam
Posts: 1
Joined: 21 Jan 2018, 17:27
First name(s): simone
Last name(s): ghidinelli
Affiliation: University of Brescia
Country: Italy

A term Magnetic Circular Dichroism

Post by Sam » 29 Jul 2018, 14:16

Dear Dalton Users,
I'm trying to compare MCD response between the standard response theory and the damped response, similar to J. Chem. Phys. 135, 024112 (2011).
I successfully obtained the MCD spectrum contain both A and B terms with the damped response theory.
In case of the standard response, I obtained the B term using the keyword .BTERM, but I don't understand how to get from Dalton output the A term contribution. I attached the output.
Any suggestions?
Did I miss any keywords?

Thank you in advance.

Best regards,

Sam
Attachments
Bterm_standard response.out
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kennethruud
Posts: 240
Joined: 27 Aug 2013, 16:42
First name(s): Kenneth
Last name(s): Ruud
Affiliation: UiT The Arctic University of Norway
Country: Norway

Re: A term Magnetic Circular Dichroism

Post by kennethruud » 30 Jul 2018, 09:59

Unfortunately not. We have not implemented a way to calculate the A term of MCD using a more traditional response theory approach. To the best of my knowledge, ADF can do this using a more conventional response theory approach at the DFT level of theory, and ORCA using its MRCI module.


Best regards,

Kenneth

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