3 papers
physics.chem-ph2021
Approaching the Basis Set Limit in Gaussian-Orbital-Based Periodic Calculations with Transferability: Performance of Pure Density Functionals for Simple Semiconductors
Joonho Lee, Xintian Feng, Leonardo A. Cunha +3
Simulating solids with quantum chemistry methods and Gaussian-type orbitals (GTOs) has been gaining popularity. Nonetheless, there are few systematic studies that assess the basis…
physics.chem-ph2018
Analytic energy gradients for variational two-electron reduced-density matrix methods within the density-fitting approximation
J. Wayne Mullinax, Evgeny Epifanovsky, Gergely Gidofalvi +1
Analytic energy gradients are presented for a variational two-electron reduced-density-matrix-driven complete active space self-consistent field (v2RDM-CASSCF) procedure that emplo…
physics.chem-ph2018
Configuration Interaction Singles with Spin-Orbit Coupling: Constructing Spin-Adiabatic States and Their Analytical Nuclear Gradients
Nicole Bellonzi, Gregory Medders, Evgeny Epifanovsky +1
For future use in modeling photoexcited dynamics and intersystem crossing, we calculate spin-adiabatic states and their analytical nuclear gradients within CIS the- ory. These ener…