Handbook of Gaussian basis sets : a compendium for ab-initio molecular orbital calculations
著者
書誌事項
Handbook of Gaussian basis sets : a compendium for ab-initio molecular orbital calculations
（Physical sciences data, 24）
Elsevier , Distributors for the United States and Canada, Elsevier Science Publishing Co., 1985
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注記
Bibliography: p. 28-33
内容説明・目次
内容説明
An astonishing amount of work has been published in the field of Gaussian exponent optimization - a fact which will be clear to the reader when he leafs through the multitude of tables that represent the major body of this compendium. By bringing together all these basis sets for the first time in a single volume, the authors have prepared an invaluable reference work for all chemists involved in molecular Gaussian computations. A total of 1074 different basis sets has been created for atoms, from hydrogen to ytterbium. For carbon alone there are 86 different basis sets, 16 of which are listed with more than one contraction scheme, giving about 100 different ways to represent the carbon atom in molecular orbital calculations. A detailed listing of each basis set and several summary tables are given, allowing the reader quickly to reference all the basis sets of interest for every atom. Every effort has been made to collect all available data for cartesian Gaussian up to July 1984. Also included is a large collection of polarization function exponents and, for the sake of completeness, exponents for Slater type orbitals (STO) have also been included.
目次
1. General. 2. Guide to Choosing a Basis Set. 3. Guide to the Appendices. 4. References. 5. Appendix A. Summary of Basis Sets Arranged by the Table Number. 6. Appendix B. Summary of Basis Sets Arranged by Type and Size. 7. Appendix C. Slater Exponents for Atoms He to Xe. 8. Appendix D. Slater Exponents for STO-ENG Expansions. 9. Appendix E. Molecular Optimized Gaussian Basis Sets and Standard Atomic Scale Factors. 10. Appendix F. Polarization and Diffuse Functions. 11. Appendix G. Gaussian Basis Sets.
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