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New translation method for STOs and its application to calculation of overlap integrals
Author(s) -
Magnasco Valerio,
Rapallo Arnaldo,
Casanova Massimo
Publication year - 1999
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(1999)73:4<333::aid-qua2>3.0.co;2-7
Subject(s) - translation (biology) , convergence (economics) , atomic orbital , residual , orbital overlap , series (stratigraphy) , stability (learning theory) , spherical harmonics , harmonic , variable (mathematics) , computational chemistry , molecular orbital , mathematics , chemistry , physics , mathematical analysis , quantum mechanics , algorithm , geology , computer science , molecule , electron , paleontology , biochemistry , machine learning , messenger rna , economics , gene , economic growth
A new translation method for Slater‐type orbitals (STOs) is proposed involving exact translation of the regular solid harmonic part of the orbital followed by the series expansion of the residual spherical part in powers of the radial variable. The method is positively tested in the case of the overlap integral, showing good rate of convergence and great numerical stability under wide changes in the relevant molecular parameters. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 73: 333–340, 1999