Gaussian Basis Sets for Molecular Calculations
10.1007/978-1-4757-0887-5_1
Crossref book-chapter
Springer US
Methods of Electronic Structure Theory (297)
Bibliography

Dunning, Thom. H., & Hay, P. J. (1977). Gaussian Basis Sets for Molecular Calculations. Methods of Electronic Structure Theory, 1–27.

Authors 2
  1. Thom. H. Dunning (first)
  2. P. Jeffrey Hay (additional)
References 28 Referenced 572
  1. W. Heitler and F. London, Wechselwirkung neutraler Atome und homopolar Bindung nach der Quantenmechanik, Z. Phys. 44, 455–472 (1927). (10.1007/BF01397394) / Z. Phys. by W Heitler (1927)
  2. E. Clementi and D. L. Raimondi, Atomic screening constants from SCF functions, J. Chem. Phys. 38, 2686–2689 (1963); He-Kr. (10.1063/1.1733573) / J. Chem. Phys. by E Clementi (1963)
  3. E. Clementi, D. L. Raimondi and W. P. Reinhardt, Atomic screening constants from SCF functions. II. Atoms with 37 to 86 electrons, J. Chem. Phys. 47, 1300–1307 (1967); Rb-Rn. (10.1063/1.1712084) / J. Chem. Phys. by E Clementi (1967)
  4. S. Huzinaga and C. Arnau, Simple basis set for molecular wavefunctions containing first- and second-row atoms, J. Chem. Phys. 53, 451–452 (1970); He-Ar. (10.1063/1.1673805) / J. Chem. Phys. by S Huzinaga (1970)
  5. E. Clementi, R. Matcha, and A. Veillard, Simple basis sets for molecular wavefunctions containing third-row atoms, J. Chem. Phys. 47, 1865–1866 (1967). (10.1063/1.1712188) / J. Chem. Phys. by E Clementi (1967)
  6. S. C. Wang, The problem of the normal hydrogen molecule in the new quantum mechanics, Phys. Rev. 31, 579–586 (1928). (10.1103/PhysRev.31.579) / Phys. Rev. by SC Wang (1928)
  7. N. Rosen, The normal state of the hydrogen molecule, Phys. Rev. 38, 2099–2114 (1931). (10.1103/PhysRev.38.2099) / Phys. Rev. by N Rosen (1931)
  8. C. A. Coulson and I. Fischer, Notes on the molecular orbital treatment of the hydrogen molecule, Philos. Mag. 40, 386–393 (1949). (10.1080/14786444908521726) / Philos. Mag. by CA Coulson (1949)
  9. W. A. Goddard III, Improved quantum theory of many-electron systems. II. The basic method, Phys. Rev. 157, 81–93 (1967). (10.1103/PhysRev.157.81) / Phys. Rev. by WA Goddard (1967)
  10. S. F. Boys, Electronic wavefunctions. I. A general method of calculation for the stationary states of any molecular system, Proc. R. Soc. London Ser. A, 200, 542–554 (1950). (10.1098/rspa.1950.0036) / Proc. R. Soc. London Ser. A by SF Boys (1950)
  11. S. Huzinaga, Gaussian-type functions for polyatomic systems I, J. Chem. Phys. 42, 1293–1302 (1965). (10.1063/1.1696113) / J. Chem. Phys. by S Huzinaga (1965)
  12. H. Preuss, Bemerkungen zum self-consistent-field-verfahren und zur Methode der Konfigurationenwechselwirkung in der Quantenchemie, Z. Naturforsch. 11, 823 (1956). (10.1515/zna-1956-1009) / Z. Naturforsch. by H Preuss (1956)
  13. J. L. Whitten, Gaussian expansions of hydrogen atom wavefunctions, J. Chem. Phys. 39, 349 (1963). (10.1063/1.1734251) / J. Chem. Phys. by JL Whitten (1963)
  14. J. L. Whitten, Gaussian lobe function expansions of Hartree-Fock solutions for the first row atoms and ethylene, J. Chem. Phys. 44, 359 (1966). (10.1063/1.1726470) / J. Chem. Phys. by JL Whitten (1966)
  15. J. D. Petke, J. L. Whitten, and A. W. Douglas, Gaussian lobe function expansions of Hartree-Fock solutions for the second row atoms, J. Chem. Phys. 51, 256–262 (1969). (10.1063/1.1671716) / J. Chem. Phys. by JD Petke (1969)
  16. S. Shih, R. J. Buenker, S. D. Peyerimhoff, and B. Wirsan, Comparison of Cartesian and lobe function Gaussian basis sets, Theor. Chim. Acta 18, 277–289 (1970). (10.1007/BF00526449) / Theor. Chim. Acta by S Shih (1970)
  17. W. J. Hehre, R. F. Stewart, and J. A. Pople, Self-consistent molecular-orbital methods. I. Use of Gaussian expansions of Slater-type atomic orbitals, J. Chem. Phys. 51,2657–2664 (1969); H, Li-F. (10.1063/1.1672392) / J. Chem. Phys. by WJ Hehre (1969)
  18. W. J. Hehre, R. Ditchfield, R. F. Stewart, and J. A. Pople, Self-consistent molecular-orbital methods. IV. Use of Gaussian expansions of Slater-type orbitals. Extension to second-row molecules, J. Chem. Phys. 52,2769–2773 (1970); Na-Ar. (10.1063/1.1673374) / J. Chem. Phys. by WJ Hehre (1970)
  19. R. Ditchfield, W. J. Hehre, and J. A. Pople, Self-consistent molecular-orbital methods. IX. An extended Gaussian-type basis for molecular orbital studies of organic molecules, J. Chem. Phys. 54, 724–728 (1971); H, C-F. (10.1063/1.1674902) / J. Chem. Phys. by R Ditchfield (1971)
  20. W. J. Hehre and J. A. Pople, Self-consistent molecular-orbital methods. XIII. An extended Gaussian-type basis for boron, J. Chem. Phys. 56, 4233–4234 (1972). (10.1063/1.1677844) / J. Chem. Phys. by WJ Hehre (1972)
  21. R. F. Stewart, Small Gaussian expansions of Slater-type orbitals, J. Chem. Phys. 52, 431–438 (1970). (10.1063/1.1672702) / J. Chem. Phys. by RF Stewart (1970)
  22. R. C. Raffenetti, Optimal even-tempered Gaussian atomic orbital bases: First row atoms, Int. J. Quant. Chem. 9S,289–295 (1975). / Int. J. Quant. Chem. by RC Raffenetti (1975)
  23. R. D. Bardo and K. Ruedenberg, Even tempered atcmic orbitals III. Economic deployment of Gaussian primitives in expanding atomic SCF orbitals, J. Chem. Phys. 59, 5956–5965 (1973). (10.1063/1.1679964) / J. Chem. Phys. by RD Bardo (1973)
  24. T. H. Dunning, Jr., Gaussian basis functions for use in molecular calculations. I. Contraction of (9s5p) atomic basis sets for the first row atoms, J. Chem. Phys. 53, 2823–2833 (1970). (10.1063/1.1674408) / J. Chem. Phys. by TH Dunning Jr. (1970)
  25. R. C. Raffenetti, General contraction of Gaussian atomic orbitals: core, valence, polarization and diffuse basis sets; molecular integral evaluation, J. Chem. Phys.58, 4452–4458 (1973). (10.1063/1.1679007) / J. Chem. Phys. by RC Raffenetti (1973)
  26. S. Rothenberg and H. F. Schaefer III, Methane as a numerical experiment for polarization basis function selection, J. Chem. Phys. 54, 2765–2766 (1971). (10.1063/1.1675248) / J. Chem. Phys. by S Rothenberg (1971)
  27. T. Vladimiroff, Comparison of the use of 3d polarization functions and bond functions in Gaussian Hartree—Fock calculations, J. Phys. Chem. 77, 1983–1985 (1973). (10.1021/j100635a013) / J. Phys. Chem. by T Vladimiroff (1973)
  28. S. Huzinaga, Approximate atomic wavefunctions. II., Department of Chemistry Technical Report, University of Alberta, Edmonton, Alberta, Canada 1971. / Approximate atomic wavefunctions. II by S Huzinaga (1971)
Dates
Type When
Created 12 years, 6 months ago (Feb. 15, 2013, 9:49 p.m.)
Deposited 3 years, 6 months ago (Feb. 8, 2022, 4 p.m.)
Indexed 1 hour, 43 minutes ago (Aug. 23, 2025, 9:23 p.m.)
Issued 48 years, 7 months ago (Jan. 1, 1977)
Published 48 years, 7 months ago (Jan. 1, 1977)
Published Print 48 years, 7 months ago (Jan. 1, 1977)
Funders 0

None

@inbook{Dunning_1977, title={Gaussian Basis Sets for Molecular Calculations}, ISBN={9781475708875}, url={http://dx.doi.org/10.1007/978-1-4757-0887-5_1}, DOI={10.1007/978-1-4757-0887-5_1}, booktitle={Methods of Electronic Structure Theory}, publisher={Springer US}, author={Dunning, Thom. H. and Hay, P. Jeffrey}, year={1977}, pages={1–27} }