Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Thais R. Scott; Meagan S. Oakley; Matthew R. Hermes; Andrew M. Sand; Roland Lindh; Donald G. Truhlar; Laura Gagliardi

doi:10.1063/5.0039258

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

Thais R. Scott, Meagan S. Oakley, Matthew R. Hermes, Andrew M. Sand, Roland Lindh, Donald G. Truhlar, Laura Gagliardi

Computational and Theoretical Chemistry

Research output: Contribution to journal › Article › peer-review

Original language	English
Journal	The Journal of chemical physics
DOIs	https://doi.org/10.1063/5.0039258 https://doi.org/10.1063/5.0039258
Publication status	Published - 21 Feb 2021

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Scott, T. R., Oakley, M. S., Hermes, M. R., Sand, A. M., Lindh, R., Truhlar, D. G., & Gagliardi, L. (2021). Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states. The Journal of chemical physics. https://doi.org/10.1063/5.0039258, https://doi.org/10.1063/5.0039258

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title = "Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states",

author = "Scott, {Thais R.} and Oakley, {Meagan S.} and Hermes, {Matthew R.} and Sand, {Andrew M.} and Roland Lindh and Truhlar, {Donald G.} and Laura Gagliardi",

year = "2021",

month = feb,

day = "21",

doi = "10.1063/5.0039258",

language = "English",

journal = "The Journal of chemical physics",

issn = "0021-9606",

publisher = "American Institute of Physics",

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Scott, TR, Oakley, MS, Hermes, MR, Sand, AM, Lindh, R, Truhlar, DG & Gagliardi, L 2021, 'Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states', The Journal of chemical physics. https://doi.org/10.1063/5.0039258, https://doi.org/10.1063/5.0039258

TY - JOUR

T1 - Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

AU - Scott, Thais R.

AU - Oakley, Meagan S.

AU - Hermes, Matthew R.

AU - Sand, Andrew M.

AU - Lindh, Roland

AU - Truhlar, Donald G.

AU - Gagliardi, Laura

PY - 2021/2/21

Y1 - 2021/2/21

UR - https://doi.org/10.1063/5.0039258

U2 - 10.1063/5.0039258

DO - 10.1063/5.0039258

M3 - Article

SN - 0021-9606

JO - The Journal of chemical physics

JF - The Journal of chemical physics

ER -

Analytic gradients for multiconfiguration pair-density functional theory with density fitting: Development and application to geometry optimization in the ground and excited states

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