[HTML][HTML] Recent developments in the general atomic and molecular electronic structure system
A discussion of many of the recently implemented features of GAMESS (General Atomic and
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Molecular Electronic Structure System) and LibCChem (the C++ CPU/GPU library …
Coupled-cluster theory in quantum chemistry
Today, coupled-cluster theory offers the most accurate results among the practical ab initio
electronic-structure theories applicable to moderate-sized molecules. Though it was …
electronic-structure theories applicable to moderate-sized molecules. Though it was …
[HTML][HTML] PSI4 1.4: Open-source software for high-throughput quantum chemistry
PSI4 is a free and open-source ab initio electronic structure program providing
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
implementations of Hartree–Fock, density functional theory, many-body perturbation theory …
NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations
The latest release of NWChem delivers an open-source computational chemistry package
with extensive capabilities for large scale simulations of chemical and biological systems …
with extensive capabilities for large scale simulations of chemical and biological systems …
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 …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
The DBH24/08 database and its use to assess electronic structure model chemistries for chemical reaction barrier heights
The diverse barrier height database DBH24 is updated by using W4 and W3. 2 data (Karton,
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …
A.; Tarnopolsky, A.; Lamère, J.-F.; Schatz, GC; Martin, JMLJ Phys. Chem. A 2008, 112 …
The general atomic and molecular electronic structure system (GAMESS): novel methods on novel architectures
The primary focus of GAMESS over the last 5 years has been the development of new high-
performance codes that are able to take effective and efficient advantage of the most …
performance codes that are able to take effective and efficient advantage of the most …
A massively parallel implementation of the CCSD (T) method using the resolution-of-the-identity approximation and a hybrid distributed/shared memory parallelization …
D Datta, MS Gordon - Journal of Chemical Theory and …, 2021 - ACS Publications
A parallel algorithm is described for the coupled-cluster singles and doubles method
augmented with a perturbative correction for triple excitations [CCSD (T)] using the …
augmented with a perturbative correction for triple excitations [CCSD (T)] using the …
Local correlation calculations using standard and renormalized coupled-cluster approaches
W Li, P Piecuch, JR Gour, S Li - The Journal of chemical physics, 2009 - pubs.aip.org
The linear scaling local correlation approach, termed “cluster-in-molecule”(CIM), is extended
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …
to the coupled-cluster (CC) theory with singles and doubles (CCSD) and CC methods with …