著者

Yasuyo HATANO Shigeyoshi YAMAMOTO

出版者

Society of Computer Chemistry, Japan

雑誌

Journal of Computer Chemistry, Japan -International Edition (ISSN:2189048X)

巻号頁・発行日

vol.2, pp.2016-0003, 2016 (Released:2016-09-03)

参考文献数

31

被引用文献数

1

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A Fortran program is given for calculating wave functions of the molecular hydrogen ion, expanded in terms of single-center Laguerre-type orbitals. Using this program, the radial quantum number has been extended to 203, and accuracy has been attained in energy of the order of 10−6 a.u. The electron-nucleus Coulomb integrals are evaluated numerically by applying Gaussian quadratures.