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Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results
Author(s) -
Urban M.,
Bartlett Rodney J.,
Alexander S. A.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440824
Subject(s) - multiplet , basis set , chemistry , ionization energy , quantum monte carlo , electron affinity (data page) , monte carlo method , quantum chemistry , basis (linear algebra) , ionization , electronic correlation , atomic physics , quantum , computational chemistry , molecule , physics , ion , quantum mechanics , density functional theory , mathematics , statistics , organic chemistry , supramolecular chemistry , geometry , spectral line
We present results for the total energy, the first ionization potential, and the electron affinity of the Li, Be, B, C, N, O, F, Mg, Si, Ca, Fe, and Ge atoms using the coupled‐cluster method with several standard basis sets, including correlation consistent, polarized, and atomic natural orbital bases. We also consider multiplet splittings in Fe and the activation barriers of the reactions, H 3 → H 2 + H and FH 2 → F + H 2 . These readily generated results are provided for comparison with Quantum Monte Carlo values. © 1992 John Wiley & Sons, Inc.