Molecular Physics· 2014Q3
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
- 3,158citations
- Q3SCImago
- 2014year
Short summary
The Q-Chem 4 program package integrates significant technical advances in molecular quantum chemistry, including new density functional theory methods, enhanced coupled cluster and perturbation theories, and improved capabilities for excited and open-shell species.
AI-generated from the title and abstract; the full text is not read.
Key points
- Q-Chem 4 includes new developments in density functional theory methods and algorithms.
- The package enhances capabilities for nuclear magnetic resonance (NMR) property evaluation, coupled cluster, and perturbation theories.
- New methods are introduced for electronically excited and open-shell species, as well as for treating extended environments.
- Case studies showcase benchmarks for density functionals, attenuated MP2 methods, and applications to complex chemical systems.
AI-generated from the title and abstract; the full text is not read.
Abstract
A summary of the technical advances that are incorporated in the fourth major release of the Q-Chem quantum chemistry program is provided, covering approximately the last seven years. These include developments in density functional theory methods and algorithms, nuclear magnetic resonance (NMR) property evaluation, coupled cluster and perturbation theories, methods for electronically excited and open-shell species, tools for treating extended environments, algorithms for walking on potential surfaces, analysis tools, energy and electron transfer modelling, parallel computing capabilities, and graphical user interfaces. In addition, a selection of example case studies that illustrate these capabilities is given. These include extensive benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset (MP2) methods for intermolecular interactions, a variety of parallel performance benchmarks, and tests of the accuracy of implicit solvation models. Some specific chemical examples include calculations on the strongly correlated Cr2 dimer, exploring zeolite-catalysed ethane dehydrogenation, energy decomposition analysis of a charged ter-molecular complex arising from glycerol photoionisation, and natural transition orbitals for a Frenkel exciton state in a nine-unit model of a self-assembling nanotube.
The authors' abstract, as published at the source. Molecular Physics, 2014 · DOI ↗
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Field: Atomic and Molecular Physics, and Optics
Atomic and Molecular Physics, and OpticsPhysics and Astronomy