Abstract
A booklet containing 25 computational project suggestions was prepared in advance by Dr. John Goddard, Michael Peterson and Dr. Raymond Poirier. Most of these problems fell into the domain of theoretical organic chemistry, but some inorganic and spectroscopic chemistry applications were also included.
This is a preview of subscription content, log in via an institution to check access.
Access this chapter
Tax calculation will be finalised at checkout
Purchases are for personal use only
Preview
Unable to display preview. Download preview PDF.
References
Program MONSTERGAUSS, a program to perform ab initio molecular orbital calculations, M.R. Peterson and R.A. Poirier, Dept. of Chemistry, University of Toronto, Toronto, Ontario M5S 1A1, Canada.
GAUSSIAN 76: J.S. Binkley, R.A. Whitehead, P.C. Hariharan, R. Seeger, J.A. Pople, W.J. Hehre and M.D. Newton, Quantum Chemistry Program Exchange (QCPE), Program No. 368, Dept. of Chemistry, Indiana University, Bloomington, Indiana 47405, U.S.A.
H.B. Schlegel, Ph.D. Thesis, Queen’s University, 1975. See also Dr. Schlegel’s lecture notes elsewhere in this volume.
Optimally Conditioned (OC) Optimization Method: W.C. Davidon and L. Nazareth, Technical Memos 303 and 306, 1977, Applied Mathematics Division, Argonne National Laboratories, Argonne, Illinois 60439, U.S.A. The algorithm was described in W.C. Davidon, Mathematical Programming, 9, 1 (1975).
Broyden-Fletcher-Goldfarb-Shanno (BFGS) Optimization Method: M.J.D. Powell, Subroutine VA13AD, Atomic Energy Research Establishment (AERE) Subroutine Library, Harwell, Didcot, Berkshire, U.K. The algorithm is described in R. Fletcher, Comp. J., 13, 317 (1970).
M.J.D. Powell, Subroutine VA05AD, AERE Subroutine Library, Harwell, Didcot, Berkshire, U.K. The algorithm is very similar to one described by M.J.D. Powell in “Numerical Methods for Nonlinear Algebraic Equations”, P. Rabinowitz (Ed.), Gordon and Breach, London, 1970, Ch. 6 and 7.
N.C. Handy, J.D. Goddard and H.F. Schaefer III, J. Chem. Phys., 71, 426 (1979). See also Dr. Goddard’s lecture notes elsewhere in this volume.
M.R. Peterson and I.G. Csizmadia, unpublished work.
M-H. Whangbo, H.B. Schlegel and S. Wolfe, J. Am. Chem. Soc., 99, 1296 (1975).
D. Kost, H.B. Schlegel, M-H. Whangbo, D.J. Mitchell and S. Wolfe, Can. J. Chem., 57, 729 (1979). See also the lecture notes, elsewhere in this volume, of Dr. Whangbo and Dr. Bernardi.
The localization is performed by an extensively modified version of Program BOYLOC: D. Peeters, Q.C.P.E., Program No. 330, Dept. of Chemistry, Indiana University, Bloomington, Indiana 47405, U.S.A. The algorithm is described in R.C. Haddon and G.R.J. Williams, Chem. Phys. Letters, 42, 453 (1976).
Author information
Authors and Affiliations
Editor information
Editors and Affiliations
Rights and permissions
Copyright information
© 1981 D. Reidel Publishing Company, Dordrecht, Holland
About this paper
Cite this paper
Peterson, M.R. (1981). Computational Laboratory Projects. In: Csizmadia, I.G., Daudel, R. (eds) Computational Theoretical Organic Chemistry. NATO Advanced Study Institutes Series, vol 67. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-8472-1_20
Download citation
DOI: https://doi.org/10.1007/978-94-009-8472-1_20
Publisher Name: Springer, Dordrecht
Print ISBN: 978-94-009-8474-5
Online ISBN: 978-94-009-8472-1
eBook Packages: Springer Book Archive