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Distributed basis sets of s ‐type Gaussian functions for molecular electronic structure calculations: Applications of the Gaussian cell model to one‐electron polycentric linear molecular systems
Author(s) -
Wilson S.
Publication year - 1996
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/(sici)1097-461x(1996)60:1<47::aid-qua5>3.0.co;2-5
Subject(s) - gaussian , basis (linear algebra) , ground state , statistical physics , excited state , electronic structure , chemistry , gaussian network model , basis set , electron , basis function , molecule , physics , computational chemistry , quantum mechanics , mathematics , geometry
A particular formulation of the distributed Gaussian basis‐set approach, the extended Gaussian cell model, is applied to the simplest polycentric molecule, the linear H 3 2+ ion. Calculations of the total energy using two extensions of the original Gaussian cell model are described and results are reported for the ground state and the first excited state. A comparison with recently reported finite element calculations is made for a number of nuclear geometries. © 1996 John Wiley & Sons, Inc.