[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 …
Many-body quantum chemistry on massively parallel computers
The deployment of many-body quantum chemistry methods onto massively parallel high-
performance computing (HPC) platforms is reviewed. The particular focus is on highly …
performance computing (HPC) platforms is reviewed. The particular focus is on highly …
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 …
NWChem: Recent and Ongoing Developments
This paper summarizes developments in the NWChem computational chemistry suite since
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
the last major release (NWChem 7.0. 0). Specifically, we focus on functionality, along with …
Optimization of the linear-scaling local natural orbital CCSD (T) method: Improved algorithm and benchmark applications
An optimized implementation of the local natural orbital (LNO) coupled-cluster (CC) with
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …
single-, double-, and perturbative triple excitations [LNO–CCSD (T)] method is presented …
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 …
Accurate Thermochemical and Kinetic Parameters at Affordable Cost by Means of the Pisa Composite Scheme (PCS)
V Barone, L Crisci, S Di Grande - Journal of Chemical Theory and …, 2023 - ACS Publications
A new strategy for the computation at an affordable cost of geometrical structures,
thermochemical parameters, and rate constants for medium-sized molecules in the gas …
thermochemical parameters, and rate constants for medium-sized molecules in the gas …
Scalable electron correlation methods. 4. Parallel explicitly correlated local coupled cluster with pair natural orbitals (PNO-LCCSD-F12)
We present an efficient explicitly correlated pair natural orbital local coupled cluster (PNO-
LCCSD-F12) method. The method is an extension of our previously reported PNO-LCCSD …
LCCSD-F12) method. The method is an extension of our previously reported PNO-LCCSD …