Abstract
An overview of practical ab initio methods for molecular electronic structure studies is given. A graphical interface, the UNICHEM computational chemistry package, is used to emphasize the various choices made in performing an electronic structure calculation and, in particular, to describe the way in which these choices affect both the utility of the results obtained and the tractability of the computation.
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References
P.A.M. Dirac, Proc. Roy. Soc. A123, 714 (1929)
K.G. Wilson, Nucl. Phys. B (Proc. Suppl.) 17, 82 (1990)
E.A. Hylleraas, Z. Physik 48, 469 (1928)
H.M. James and A.S. Coolidge, J. Chem. Phys. 1, 825 (1933)
C.A. Coulson, Proc. Camb. phil. Soc. 34, 204 (1938)
D.R. Hartree, W. Hartree and B. Swirles, Phil. Trans. Roy. Soc. (London) A238, 229 (1939)
B. Swirles, Proc. Roy. Soc. A152, 625 (1935).
B. Swirles, Proc. Roy. Soc. A157, 680 (1935)
H.F. Schaefer III, Quantum Chemistry. The development of ab initio methods in molecular electronic structure theory, Clarendon Press, Oxford (1984)
D.R. Hartree and A. Porter, Mem. Manchr. lit. phil. Soc. 79, 51 (1935)
D.R. Hartree, Calculating Instruments and Machines, Cambridge University Press (1950)
R. McWeeny, in Methods in Computational Chemistry 1, vii-ix (1987)
G.G. Hall, Proc. Roy. Soc. (London) A205, 541 (1951)
C.C.J. Roothaan, Rev. Mod. Phys. 23, 69 (1951)
R. McWeeny, Dissertation (University of Oxford, 1948)
R. McWeeny, Nature 166, 21 (1950)
S.F. Boys, Proc. Roy. Soc. (London) A200, 542 (1950)
I. Shavitt, Israel J. Chem. 33, 357 (1993)
S.F. Boys, Proc. Roy. Soc. (London) A201, 125 (1950)
J. Miller, R.H. Friedman, R.P. Hurst and F.A. Matsen, J. Chem. Phys. 27, 1385 (1957)
R.K. Nesbet, Proc. Roy. Soc. (London) A230, 312 (1955)
J.A. Pople and R.K. Nesbet, J. Chem. Phys. 22, 571 (1954)
S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt, Nature (London) 178, 1207 (1956)
R.S. Mulliken and C.C.J. Roothaan, Proc. U.S. Natl. Acad. Sci. 45, 394 (1959)
M.P. Barnett, Rev. Mod. Phys. 35, 571 (1963)
E. Clementi and D.R. Davis, J. Comput. Phys. 1, 223 (1966)
O. SinanoÄŸlu, Adv. Chem. Phys. 6, 315 (1964).
O. Sinanoglu, Adv. Chem. Phys. 14, 237 (1969)
K.J. Miller and K. Ruedenberg, J. Chem. Phys. 48, 3415 (1968).
D.M. Silver, E.L. Mehler and K. Ruedenberg, J. Chem. Phys. 52, 1174, 1181.
C.F. Bender and E.R. Davidson, Phys. Rev. 183, 23 (1969)
J. Čižek, Adv. Chem. Phys. 14, 35 (1969)
H.P. Kelly, Adv. Chem Phys. 14, 129 (1969)
J. Gerratt and I.M. Mills, J. Chem. Phys. 49, 1719 (1968)
P. Pulay, Molec. Phys. 17, 197 (1969)
J. Goldstone, Proc. Roy. Soc. (London) A239, 267 (1957)
J. Schulman and D.N. Kaufman, J. Chem. Phys. 53, 477 (1970)
U. Kaldor, Phys. Rev. A 7, 427 (1973)
S. Wilson and D.M. Silver, Phys. Rev. A 14, 1949 (1976)
C. Moller and M.S. Plesset, Phys. Rev. 46, 618 (1934)
J. Pople, R. Krishnan, H.B. Schlegel and J.S. Binkley, Intern. J. Quantum Chem. 14, 545 (1978)
M.F. Guest and S. Wilson, in Supercomputers in Chemistry, edited by P. Lykos and I. Shavitt, ACS Symposium Series 173, American Chemical Society, Washington D.C. (1981)
J. Almlöf, K. Faegri and K. Korsell, J. Comput. Chem. 3, 385 (1982)
Part III
Part IV
M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalaz and J.A. Pople, GAUSSIAN94, Gaussian Inc., Pittsburgh PA, 1995
UNICHEM was originally developed by Cray Research Inc. Details can be obtained from Oxford Molecular Ltd., The Medawar Centre, Oxford Science Park, Oxford OX4 4GA, England.
E.R. Davidson and D. Feller, Chem. Rev. 86, 681 (1986)
Part II
N.S. Ostlund, in Personal Computers in Chemistry, American Chemical Society, Washington D.C. (1977)
C.A. Coulson, quoted in Rev. Mod. Phys. 45, 22 (1973)
E.P. Wigner, in Proc. Internat. Confer Theoret. Phys., Science Council of Japan (1953)
S. Wilson, Methods in Computational Chemistry 3, 1 (1989)
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Wilson, S. (1997). Practical Ab Initio Methods for Molecular Electronic Structure Studies. I. An Overview. In: Wilson, S., Diercksen, G.H.F. (eds) Problem Solving in Computational Molecular Science. NATO ASI Series, vol 500. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-0039-4_3
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DOI: https://doi.org/10.1007/978-94-009-0039-4_3
Publisher Name: Springer, Dordrecht
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