期刊名称：Proceedings of the National Academy of Sciences
印刷版ISSN：0027-8424
电子版ISSN：1091-6490
出版年度：1982
卷号：79
期号：4
页码：1341-1345
DOI：10.1073/pnas.79.4.1341
语种：English
出版社：The National Academy of Sciences of the United States of America
摘要：The method of partial retention of diatomic differential overlap (PRDDO) has been extended to the elements through the first transition series. A minimum basis set of Slatertype orbitals is employed, with optional 3d functions on atoms in the second major row. The 3d shell for transition metal atoms is a fixed-contracted double-{zeta} combination of Slater orbitals. The method retains the basic n3 dependency inherent in PRDDO. Limited one-center parameterization and empirical two-center exchange integrals are included. The overall accuracy of the approach is comparable to that of the PRDDO method as previously applied to molecules containing first-row atoms only.
关键词：molecular orbital theory ; molecular wavefunctions
