Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Hennefarth, Matthew R.; Hermes, Matthew R.; Truhlar, Donald G.; Gagliardi, Laura

doi:10.1021/acs.jctc.4c00095

Title: Analytic Nuclear Gradients for Complete Active Space Linearized Pair-Density Functional Theory

Journal Article · 18 April 2024 · Journal of Chemical Theory and Computation

DOI: https://doi.org/10.1021/acs.jctc.4c00095 · OSTI ID:2566372

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University of Chicago, IL (United States)
University of Minnesota, Minneapolis, MN (United States)
University of Chicago, IL (United States); Argonne National Laboratory (ANL), Argonne, IL (United States)

Accurately modeling photochemical reactions is difficult due to the presence of conical intersections and locally avoided crossings, as well as the inherently multiconfigurational character of excited states. As such, one needs a multistate method that incorporates state interaction in order to accurately model the potential energy surface at all nuclear coordinates. The recently developed linearized pair-density functional theory (L-PDFT) is a multistate extension of multiconfiguration PDFT, and it has been shown to be a cost-effective post-MCSCF method (as compared to more traditional and expensive multireference many-body perturbation methods or multireference configuration interaction methods) that can accurately model potential energy surfaces in regions of strong nuclear–electronic coupling in addition to accurately predicting Franck–Condon vertical excitations. Here, in this paper, we report the derivation of analytic gradients for L-PDFT and their implementation in the PySCF-forge software, and we illustrate the utility of these gradients for predicting ground- and excited-state equilibrium geometries and adiabatic excitation energies for formaldehyde, s-trans-butadiene, phenol, and cytosine.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: National Science Foundation (NSF); USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 2566372

Journal Information:: Journal of Chemical Theory and Computation, Journal Name: Journal of Chemical Theory and Computation Journal Issue: 9 Vol. 20; ISSN 1549-9618

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Journal Article · 2023 · Journal of Chemical Theory and Computation · OSTI ID:2572126

Hennefarth, Matthew R.; King, Daniel S.; Gagliardi, Laura

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