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Calculating electronic g-tensors with density matrix renormalization group wavefunctions

Sayfutyarova, Elvira and Chan, Garnet (2017) Calculating electronic g-tensors with density matrix renormalization group wavefunctions. In: 254th American Chemical Society National Meeting & Exposition, August 20-24, 2017, Washington, DC. https://resolver.caltech.edu/CaltechAUTHORS:20180502-083335993

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Abstract

I will present a state interaction spin- orbit coupling method using d. matrix renormalization group wavefunctions. This is used for the calcn. of g- tensors, the primary parameter characterizing the complex open- shell electronic structure of metalloenzyme active sites. The proposed method's performance on the example of transition metal complexes, mimicking active centers of metalloenzymes, will be discussed.


Item Type:Conference or Workshop Item (Paper)
Related URLs:
URLURL TypeDescription
https://www.acs.org/content/acs/en/meetings/fall-2017.htmlOrganizationConference Website
ORCID:
AuthorORCID
Chan, Garnet0000-0001-8009-6038
Additional Information:© 2017 American Chemical Society.
Record Number:CaltechAUTHORS:20180502-083335993
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20180502-083335993
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:86182
Collection:CaltechAUTHORS
Deposited By: Tony Diaz
Deposited On:03 May 2018 21:24
Last Modified:03 Oct 2019 19:40

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