A global coupled cluster potential energy surface for HCl + OH ↔ Cl + H2O
2017 ◽
Vol 19
(15)
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pp. 9770-9777
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Keyword(s):
A new and more accurate full-dimensional global potential energy surface (PES) for the ground electronic state of the ClH2O system is developed by using the permutation invariant polynomial-neural network (PIP-NN) method to fit 15 777 points obtained using an explicitly correlated unrestricted coupled-cluster method with single, double, and perturbative triple excitations (UCCSD(T)-F12b).
2016 ◽
Vol 18
(44)
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pp. 30241-30253
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Keyword(s):
2019 ◽
Vol 21
(43)
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pp. 24101-24111
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2015 ◽
Vol 142
(2)
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pp. 024303
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Keyword(s):
2017 ◽
Vol 19
(27)
◽
pp. 17718-17725
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2020 ◽
Vol 16
(8)
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pp. 4822-4832
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2014 ◽
Vol 612
◽
pp. 209-213
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2013 ◽
Vol 1021
◽
pp. 109-113
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Keyword(s):