Fanpy : A python library for prototyping multideterminant methods in ab initio quantum chemistry.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 697, doi. 10.1002/jcc.27034
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Works matching IS 01928651 AND DT 2023 AND VI 44 AND IP 5
Results: 7
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Influence of the complete basis set approximation, tight weighted‐core, and diffuse functions on the DLPNO‐CCSD(T1) atomization energies of neutral H,C,O‐compounds.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 687, doi. 10.1002/jcc.27033
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- Article
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A scheme for rapid evaluation of the intermolecular three‐body polarization effect in water clusters.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 677, doi. 10.1002/jcc.27032
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- Article
4
Computational investigation of the radical‐mediated mechanism of formation of difluoro methyl oxindoles: Elucidation of the reaction selectivity and yields.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 670, doi. 10.1002/jcc.27031
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- Article
5
Curvature‐weighted nudged elastic band method using the Riemann curvature.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 662, doi. 10.1002/jcc.27030
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- Article
6
Automated handling of complex chemical structures in Z‐matrix coordinates—The chemcoord library.
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- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 710, doi. 10.1002/jcc.27029
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- Article
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Issue Information.
- Published in:
- Journal of Computational Chemistry, 2023, v. 44, n. 5, p. 657, doi. 10.1002/jcc.26899
- Publication type:
- Article