Abstract
This article provides an outline of the title paper by Peter Pulay and discusses some of the methodology that grew from it, and the impact that it has had on the development of computational chemistry.
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References
Pulay P (1995) In: Yarkony DR (ed) Modern electronic structure theory. World Scientific, Singapore, p 1191, and references therein
Helgaker T, Jorgensen P (1988) Adv Quantum Chem 19: 183
Dykstra CE (1988) Ab initio calculation of the structures and properties of molecules. Elsevier, Amsterdam
Jorgensen P, Simons J (eds) (1986) Geometrical derivatives of energy surfaces and molecular properties. Reidel, Dordrecht
Shepard R (1995) In: Yarkony DR (ed) Modern electronic structure theory. World Scientific, Singapore, p 345, and references therein
Wilson EB, Decius JC, Cross PC (1955) Molecular vibrations. McGraw-Hill, New York
Thompsen K, Swanstron P (1973) Mol Phys 26: 735
Thompsen K, Swanstron P (1973) Mol Phys 26: 751
Pople JA, Krishnan R, Schlegel HB, Binkley JS (1979) Int J Quantum Chem Symp 13: 225
Pulay P (1983) J Chem Phys 78: 5043
Gaw JF, Yamaguchi Y, Schaefer HF III, Handy NC (1986) J Chem Phys 85: 5132
Augspurger JD, Dykstra CE (1991) J Phys Chem 95: 9230
Colwell, SM, Jayatilaka D, Maslen, PE, Amos RD, Handy NC (1991) Int J Quantum Chem 40: 179
Handy NC, Schaefer HF III (1984) J Chem Phys 81: 5031
Schlegel HB (1995) XXX, In: Yarkony DR (ed) Modern electronic structure theory. World Scientific, Singapore, p 459, and references therein
Bolton K, Hase WL, Peshlherbe GH (1998) In: Thompson DL (ed) Modern methods for multidimensional dynamics computation in chemistry. World Scientific, Singapore, pp 143
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Schlegel, H.B. (2000). Perspective on “Ab initio calculation of force constants and equilibrium geometries in polyatomic molecules. I. Theory”. In: Cramer, C.J., Truhlar, D.G. (eds) Theoretical Chemistry Accounts. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-662-10421-7_39
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DOI: https://doi.org/10.1007/978-3-662-10421-7_39
Publisher Name: Springer, Berlin, Heidelberg
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