[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 …
From NWChem to NWChemEx: Evolving with the computational chemistry landscape
Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …
computers to understand and solve complex chemical problems. As the hardware and …
NWChem: Past, present, and future
Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …
of chemical and materials science by providing tools to support and guide experimental …
Approaching the basis set limit of CCSD (T) energies for large molecules with local natural orbital coupled-cluster methods
PR Nagy, M Kállay - Journal of Chemical Theory and …, 2019 - ACS Publications
Recent optimization efforts and extensive benchmark applications are presented illustrating
the accuracy and efficiency of the linear-scaling local natural orbital (LNO) coupled-cluster …
the accuracy and efficiency of the linear-scaling local natural orbital (LNO) coupled-cluster …
Quantum mechanics/molecular mechanics simulations on NVIDIA and AMD graphics processing units
We have ported and optimized the graphics processing unit (GPU)-accelerated QUICK and
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …
AMBER-based ab initio quantum mechanics/molecular mechanics (QM/MM) implementation …
State-of-the-art local correlation methods enable affordable gold standard quantum chemistry for up to hundreds of atoms
PR Nagy - Chemical Science, 2024 - pubs.rsc.org
In this feature, we review the current capabilities of local electron correlation methods up to
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
the coupled cluster model with single, double, and perturbative triple excitations [CCSD (T)] …
Relativistic coupled‐cluster and equation‐of‐motion coupled‐cluster methods
The development of relativistic coupled‐cluster (CC) and equation‐of‐motion coupled‐
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
cluster (EOM‐CC) methods is reviewed. An emphasis is placed on recent efforts to improve …
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 …
Accurate reduced-cost CCSD (T) energies: parallel implementation, benchmarks, and large-scale applications
L Gyevi-Nagy, M Kállay, PR Nagy - Journal of Chemical Theory …, 2021 - ACS Publications
The accurate and systematically improvable frozen natural orbital (FNO) and natural
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …
auxiliary function (NAF) cost-reducing approaches are combined with our recent coupled …
Integral-direct and parallel implementation of the CCSD (T) method: Algorithmic developments and large-scale applications
L Gyevi-Nagy, M Kállay, PR Nagy - Journal of chemical theory …, 2019 - ACS Publications
A completely integral-direct, disk I/O, and network traffic economic coupled-cluster singles,
doubles, and perturbative triples [CCSD (T)] implementation has been developed relying on …
doubles, and perturbative triples [CCSD (T)] implementation has been developed relying on …