Molpro: a general‐purpose quantum chemistry program package
Abstract Molpro (available at http://www. molpro. net) is a general‐purpose quantum
chemical program. The original focus was on high‐accuracy wave function calculations for …
chemical program. The original focus was on high‐accuracy wave function calculations for …
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 …
An efficient and near linear scaling pair natural orbital based local coupled cluster method
An efficient and near linear scaling pair natural orbital based local coupled cluster method | The
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Journal of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella …
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A 'chain-of-spheres' algorithm for the Hartree–Fock exchange
In this paper, the possibility is explored to speed up Hartree–Fock and hybrid density
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
functional calculations by forming the Coulomb and exchange parts of the Fock matrix by …
OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features
We introduce a machine learning method in which energy solutions from the Schrödinger
equation are predicted using symmetry adapted atomic orbital features and a graph neural …
equation are predicted using symmetry adapted atomic orbital features and a graph neural …
The MRCC program system: Accurate quantum chemistry from water to proteins
MRCC is a package of ab initio and density functional quantum chemistry programs for
accurate electronic structure calculations. The suite has efficient implementations of both low …
accurate electronic structure calculations. The suite has efficient implementations of both low …
Density functional theory for transition metals and transition metal chemistry
We introduce density functional theory and review recent progress in its application to
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and …
An overlap fitted chain of spheres exchange method
The “chain of spheres”(COS) algorithm, as part of the RIJCOSX SCF procedure,
approximates the exchange term by performing analytic integration with respect to the …
approximates the exchange term by performing analytic integration with respect to the …
Revised dam** parameters for the D3 dispersion correction to density functional theory
Since the original fitting of Grimme's DFT-D3 dam** parameters, the number and quality of
benchmark interaction energies has increased significantly. Here, conventional benchmark …
benchmark interaction energies has increased significantly. Here, conventional benchmark …
[HTML][HTML] An improved chain of spheres for exchange algorithm
In the present work, we describe a more accurate and efficient variant of the chain-of-
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …
spheres algorithm (COSX) for exchange matrix computations. Higher accuracy for the …