Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re                         2                         Cl                         8                         2-

Rebecca K. Carlson; Donald G. Truhlar; Laura Gagliardi

doi:10.1021/acs.jctc.5b00609

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-

Rebecca K. Carlson, Donald G. Truhlar, Laura Gagliardi

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

53 Scopus citations

Abstract

We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr ₂ , Cu ₂ , Ag ₂ , Os ₂ , and Re ₂ Cl ₈ ^2- as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2. (Graph Presented)

Original language	English (US)
Pages (from-to)	4077-4085
Number of pages	9
Journal	Journal of Chemical Theory and Computation
Volume	11
Issue number	9
DOIs	https://doi.org/10.1021/acs.jctc.5b00609
State	Published - Sep 8 2015

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10.1021/acs.jctc.5b00609

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)
Gagliardi, L., Cramer, C., Lu, C. C., Penn, L., Stein, A. & Truhlar, D. G.
United States Department of Energy
8/1/14 → 7/31/18
Project: Research project

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Carlson, R. K., Truhlar, D. G., & Gagliardi, L. (2015). Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-. Journal of Chemical Theory and Computation, 11(9), 4077-4085. https://doi.org/10.1021/acs.jctc.5b00609

Multiconfiguration Pair-Density Functional Theory : A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-. / Carlson, Rebecca K.; Truhlar, Donald G.; Gagliardi, Laura.

In: Journal of Chemical Theory and Computation, Vol. 11, No. 9, 08.09.2015, p. 4077-4085.

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

Carlson, RK, Truhlar, DG & Gagliardi, L 2015, 'Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-', Journal of Chemical Theory and Computation, vol. 11, no. 9, pp. 4077-4085. https://doi.org/10.1021/acs.jctc.5b00609

Carlson RK, Truhlar DG , Gagliardi L. Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-. Journal of Chemical Theory and Computation. 2015 Sep 8;11(9):4077-4085. https://doi.org/10.1021/acs.jctc.5b00609

Carlson, Rebecca K. ; Truhlar, Donald G. ; Gagliardi, Laura. / Multiconfiguration Pair-Density Functional Theory : A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-. In: Journal of Chemical Theory and Computation. 2015 ; Vol. 11, No. 9. pp. 4077-4085.

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abstract = " We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr 2 , Cu 2 , Ag 2 , Os 2 , and Re 2 Cl 8 2- as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2. (Graph Presented) ",

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AB - We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr 2 , Cu 2 , Ag 2 , Os 2 , and Re 2 Cl 8 2- as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2. (Graph Presented)

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Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re 2 Cl 8 2-

Abstract

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Energy Frontier Research Center For Inorganometallic Catalyst Design (DE-SC0012702)

Cite this

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re ₂ Cl ₈ ^2-