TeraChem: A graphical processing unit‐accelerated electronic structure package for large‐scale ab initio molecular dynamics
TeraChem was born in 2008 with the goal of providing fast on‐the‐fly electronic structure
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
calculations to facilitate ab initio molecular dynamics studies of large biochemical systems …
Electronic structure modeling of metal–organic frameworks
Owing to their molecular building blocks, yet highly crystalline nature, metal–organic
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
frameworks (MOFs) sit at the interface between molecule and material. Their diverse …
Electronic structure methods for the description of nonadiabatic effects and conical intersections
S Matsika - Chemical Reviews, 2021 - ACS Publications
Nonadiabatic effects are ubiquitous in photophysics and photochemistry, and therefore,
many theoretical developments have been made to properly describe them. Conical …
many theoretical developments have been made to properly describe them. Conical …
Cavity quantum electrodynamics complete active space configuration interaction theory
Polariton chemistry has attracted great attention as a potential route to modify chemical
structure, properties, and reactivity through strong interactions among molecular electronic …
structure, properties, and reactivity through strong interactions among molecular electronic …
[HTML][HTML] CAS without SCF—Why to use CASCI and where to get the orbitals
The complete active space self-consistent field (CASSCF) method has seen broad adoption
due to its ability to describe the electronic structure of both the ground and excited states of …
due to its ability to describe the electronic structure of both the ground and excited states of …
Multiconfiguration pair-density functional theory
Kohn-Sham density functional theory with the available exchange–correlation functionals is
less accurate for strongly correlated systems, which require a multiconfigurational …
less accurate for strongly correlated systems, which require a multiconfigurational …
Theory of analytical energy derivatives for the variational quantum eigensolver
The variational quantum eigensolver (VQE) and its variants, which is a method for finding
eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near …
eigenstates and eigenenergies of a given Hamiltonian, are appealing applications of near …
Novel computer architectures and quantum chemistry
Electronic structure theory (especially quantum chemistry) has thrived and has become
increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of …
increasingly relevant to a broad spectrum of scientific endeavors as the sophistication of …
From Fredholm to Schrödinger via Eikonal: A New Formalism for Revealing Unknown Properties of Natural Orbitals
J Cioslowski, K Strasburger - Journal of Chemical Theory and …, 2021 - ACS Publications
Previously unknown properties of the natural orbitals (NOs) pertaining to singlet states (with
natural parity, if present) of electronic systems with even numbers of electrons are revealed …
natural parity, if present) of electronic systems with even numbers of electrons are revealed …
Automatic active space selection for calculating electronic excitation energies based on high-spin unrestricted hartree–fock orbitals
JJ Bao, DG Truhlar - Journal of Chemical Theory and …, 2019 - ACS Publications
Multireference perturbation theory (MR-PT2, eg, MS-CASPT2) and multiconfiguration pair-
density functional theory (MC-PDFT) use a multiconfigurational wave function as the …
density functional theory (MC-PDFT) use a multiconfigurational wave function as the …