2021
DOI: 10.1063/5.0055522
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Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

Abstract: This article summarizes technical advances contained in the fifth major release of the Q-Chem quantum chemistry program package, covering developments since 2015. A comprehensive library of exchange–correlation functionals, along with a suite of correlated many-body methods, continues to be a hallmark of the Q-Chem software. The many-body methods include novel variants of both coupled-cluster and configuration-interaction approaches along with methods based on the algebraic diagrammatic construction and variat… Show more

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Cited by 755 publications
(615 citation statements)
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References 713 publications
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“…All DFT calculations were performed with the aug-cc-pVQZ basis set 111 , 112 using Q-Chem 113 quantum chemistry packages. Since the SCAN functional is particularly sensitive to the real-space grid, all SCAN and DC-SCAN calculations are performed on the highly dense Euler−Maclaurin−Lebedev (99,590) grid 114 , 115 (58,410 points per atom).…”
Section: Methodsmentioning
confidence: 99%
“…All DFT calculations were performed with the aug-cc-pVQZ basis set 111 , 112 using Q-Chem 113 quantum chemistry packages. Since the SCAN functional is particularly sensitive to the real-space grid, all SCAN and DC-SCAN calculations are performed on the highly dense Euler−Maclaurin−Lebedev (99,590) grid 114 , 115 (58,410 points per atom).…”
Section: Methodsmentioning
confidence: 99%
“…The geometries of the molecules were optimized at the frozen-core MP2 level of theory, 37 using cc-pVTZ basis sets, 38 as implemented in Q-Chem 5.2. 39 Property calculations were run using several different Pople 40 and Dunning 38 basis sets, including core-polarizing functions for the latter. 41 Effective core potentials (ECP:s) of the Stuttgart-Cologne type 42 were used where stated.…”
Section: Computational Detailsmentioning
confidence: 99%
“…At this level of theory, results for small-molecule data sets suggest that errors in E int are within ∼1 kcal/mol of the best-available benchmarks [59,62], provided that adequate basis sets are employed [59,63]. All electronic structure calculations were performed using Q-Chem software, v. 5.4 [64].…”
Section: Symmetry-adapted Perturbation Theorymentioning
confidence: 99%