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

Analytic gradients for state-averaged multiconfiguration pair-density functional theory

(2020) Thais R. Scott et al.   JOURNAL OF CHEMICAL PHYSICS

A Multireference Ab Initio Study of the Diradical Isomers of Pyrazine

(2019) Thais Scott et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Assessment of MC-PDFT Excitation Energies for a Set of QM/MM Models of Rhodopsins

(2019) María del Carmen Marín et al.   Journal of Chemical Theory and Computation

OpenMolcas: From Source Code to Insight

(2019) Ignacio Fdez. Galván et al.   Journal of Chemical Theory and Computation

Calculation of Chemical Reaction Barrier Heights by Multiconfiguration Pair-Density Functional Theory with Correlated Participating Orbitals

(2019) Andrew M. Sand et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MC-PDFT can calculate singlet–triplet splittings of organic diradicals

(2018) Samuel J. Stoneburner et al.   JOURNAL OF CHEMICAL PHYSICS

On the accuracy of retinal protonated Schiff base models

(2018) Jae Woo Park et al.   MOLECULAR PHYSICS

Valence ππ* Excitations in Benzene Studied by Multiconfiguration Pair-Density Functional Theory

(2018) Prachi Sharma et al.   Journal of Physical Chemistry Letters

Analytical Derivative Coupling for Multistate CASPT2 Theory

(2017) Jae Woo Park et al.   Journal of Chemical Theory and Computation

Analytic Gradients for Complete Active Space Pair-Density Functional Theory

(2017) Andrew M. Sand et al.   Journal of Chemical Theory and Computation

Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry

(2017) Francesco Aquilante et al.   MOLECULAR PHYSICS

Py SCF: the Python-based simulations of chemistry framework

(2017) Qiming Sun et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Multiconfiguration Pair-Density Functional Theory: A New Way To Treat Strongly Correlated Systems

(2016) Laura Gagliardi et al.   ACCOUNTS OF CHEMICAL RESEARCH

Analytical gradients of the state-average complete active space self-consistent field method with density fitting

(2015) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical gradients of complete active space self-consistent field energies using Cholesky decomposition: Geometry optimization and spin-state energetics of a ruthenium nitrosyl complex

(2014) Mickaël G. Delcey et al.   JOURNAL OF CHEMICAL PHYSICS

Multiconfiguration Pair-Density Functional Theory

(2014) Giovanni Li Manni et al.   Journal of Chemical Theory and Computation

Quantum Chemical Investigations on the Nonradiative Deactivation Pathways of Cytosine Derivatives

(2014) Akira Nakayama et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the applicability of LCAO-Xα methods to molecules containing transition metal atoms: The nickel atom and nickel hydride

(2010) Brett I. Dunlap et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Atomic Cholesky decompositions: A route to unbiased auxiliary basis sets for density fitting approximation with tunable accuracy and efficiency

(2009) Francesco Aquilante et al.   JOURNAL OF CHEMICAL PHYSICS