2023
DOI: 10.1021/acs.jctc.3c00421
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NWChem: Recent and Ongoing Developments

Abstract: 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 input blocks, that is accessible in the current stable release (NWChem 7.2.0) and in the "master" development branch, interfaces to quantum computing simulators, interfaces to external libraries, the NWChem github repository, and containerization of NWChem executable images. Some ongoing developments that will be available in the near fu… Show more

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Cited by 10 publications
(9 citation statements)
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“…Spin-restricted open-shell similarity-transformed CCSD(2), locally renormalized LR-CCSD­(T), IIIB , (henceforth denoted as LR-CCSD­(T)) and LR-CCSD­(TQ)-1 , energies were computed in NWChem. Spin-restricted open-shell coupled-cluster (CC) calculations with singles and doubles (CCSD), rigorously size-extensive completely renormalized CR-CC­(2,3), , and CC­(t;3) , were run with GAMESS (US) 2021R2 . In the case of CC­(t;3), the four singly occupied α and the corresponding four unoccupied β molecular spin orbitals formed the active space for full treatment of the triples energy correction, i.e., the default settings in GAMESS (US).…”
Section: Computational Detailsmentioning
confidence: 99%
See 1 more Smart Citation
“…Spin-restricted open-shell similarity-transformed CCSD(2), locally renormalized LR-CCSD­(T), IIIB , (henceforth denoted as LR-CCSD­(T)) and LR-CCSD­(TQ)-1 , energies were computed in NWChem. Spin-restricted open-shell coupled-cluster (CC) calculations with singles and doubles (CCSD), rigorously size-extensive completely renormalized CR-CC­(2,3), , and CC­(t;3) , were run with GAMESS (US) 2021R2 . In the case of CC­(t;3), the four singly occupied α and the corresponding four unoccupied β molecular spin orbitals formed the active space for full treatment of the triples energy correction, i.e., the default settings in GAMESS (US).…”
Section: Computational Detailsmentioning
confidence: 99%
“…Unrestricted Kohn–Sham DFT calculations were performed using the Gaussian 16 package, but those involving the r 2 SCAN , and HFLYP , XC functionals were run with NWChem , and PySCF, respectively. For all DFT calculations, we used the finest integration grid available.…”
Section: Computational Detailsmentioning
confidence: 99%
“…There are several ways to implement the solution of Hedin's equations, each with its own advantages and disadvantages (including numerical stability and computational cost). We have recently implemented a scalable approach [87], based on the contour deformation (CD) approach [88], in the open-source quantum chemistry package NWCHEM [89,90]. Our implementation uses the density fitting technique [91,92] (also known as resolution-of-the-identity technique) to avoid computing and manipulating four-center electron repulsion integrals, and the MINRES solver [93] to avoid expensive, and numerically sensitive, matrix inversions.…”
Section: Gw Approximationmentioning
confidence: 99%
“…Computational Details and Workflow -Several different programs were used throughout this study, including the Q-Chem program version 5.4.2 67 (for all ∆UKS, ∆ROKS, ∆CC, and TDA-DFT 28,29 excitedstate calculations), the ORCA program version 5.0.4 68 (for all DFT 69,70 ground-state geometry optimizations), the mrcc program 71 (for all single-reference correlated WFT calculations, mainly LR-CC2 38 ), the NWChem program version 7.2.2 72,73 with the Tensor Contraction Engine 74 (for all multi-reference correlated WFT calculations), the DALTON program version 2020.1 75,76 (for CC3 52 calculations). The ground-state geometry optimizations were carried out with the B97-3c 77 composite method.…”
mentioning
confidence: 99%