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Calculation of molecular integrals for systems confined by hard spherical walls: Use of the single‐center expansion of floating spherical gaussians
Author(s) -
Cruz S. A.,
Soullard J.
Publication year - 2001
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.1053
Subject(s) - gaussian , atomic orbital , basis (linear algebra) , basis set , spherical harmonics , physics , gaussian orbital , atom (system on chip) , representation (politics) , center (category theory) , basis function , wave function , atomic physics , sto ng basis sets , quantum mechanics , electron , chemistry , molecule , geometry , mathematics , molecular orbital theory , politics , computer science , political science , law , crystallography , embedded system
Assuming a gaussian basis set representation of atomic and molecular wave functions, the single‐center expansion of off‐centered spherical gaussian orbitals is exploited to calculate the one and two‐electron integrals for multielectronic atoms and molecules confined within hard spherical walls. As a validating test, the ground‐state energy of a helium atom positioned off‐center in a spherical box is calculated by applying the simplest form of the floating spherical gaussian orbital (FSGO) scheme, i.e., the use of a primitive basis set consisting of a single FSGO per electron pair. Comparison with corresponding recent accurate calculations gives supporting evidence of the adequacy of the method for its application to more elaborate gaussian‐type basis set representations for confined atoms and molecules. © 2001 John Wiley & Sons, Inc. Int J Quant Chem 83: 271–278, 2001