161 citations · 386 across the 6 of their papers we have counts for
8 papers
Analytical Gradient Theory for Resolvent-Fitted Second-Order Extended Multiconfiguration Perturbation Theory (XMCQDPT2)
Jae Woo Park
We present the formulation and implementation of an analytical gradient algorithm for extended multiconfiguration quasidegenerate perturbation theory (XMCQDPT2) with the resolvent-…
Near-Exact CASSCF-Level Geometry Optimization with a Large Active Space using Adaptive Sampling Configuration Interaction Self-Consistent Field Corrected with Second-Order Perturbation Theory (ASCI-SCF-PT2)
Jae Woo Park
An accurate description of electron correlation is one of the most challenging problems in quantum chemistry. The exact electron correlation can be obtained by means of full config…
Multireference electron correlation methods: Journeys along potential energy surfaces
Jae Woo Park, Rachael Al-Saadon, Matthew K. MacLeod +2
Multireference electron correlation methods describe static and dynamical electron correlation in a balanced way, and therefore, can yield accurate and predictive results even when…
Analytical Gradient Theory for Strongly Contracted (SC-) and Partially Contracted (PC-) N-Electron Valence State Perturbation Theory (NEVPT2)
Jae Woo Park
An analytical gradient theory for single-state N-electron valence state perturbation theory (NEVPT2), using both strongly contracted (SC) and partially contracted (PC) internal con…
Imaginary shift in CASPT2 nuclear gradient and derivative coupling theory
Jae Woo Park, Rachael Al-Saadon, Nils E. Strand +1
We report the analytical nuclear gradient theory for complete active space second-order perturbation theory (CASPT2) with imaginary shift, which is commonly used to avoid divergenc…
On the accuracy of retinal protonated Schiff base models
Jae Woo Park, Toru Shiozaki
We investigate the molecular geometries of the ground state and the minimal energy conical intersections (MECIs) between the ground and first excited states of the models for the r…