Abstract
The COLUMBUS Program System is a collection of Fortran programs for performing general multiconfiguration self-consistent-field (MCSCF) and multireference single- and double-excitation configuration interaction (MRSDCI) wave function optimization based on the graphical unitary group approach (GUGA). A general discussion of the COLUMBUS Program System, along with numerous references for further details, may be found in Ref. 1. The purpose of this paper is to describe at an introductory level how wave functions are specified and characterized in the COLUMBUS Program System in terms of the unitary group, and in particular, using the graphical representation as proposed by Shavitt.
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References
R. Shepard, I. Shavitt, R. M. Pitzer, D. C. Comeau, M. Pepper, H. Lischka, P. G. Szalay, R. Ahlrichs, F. B. Brown, and J.-G. Zhao, Int. J. Quantum Chem.S22, 149 (1988).
See for example, M. Tinkham, “Group Theory and Quantum Mechanics”, (McGraw-Hill, New York, 1964), and M. Hamermesh, “Group Theory and its Application to Physical Problems”, (Addison-Wesley, Reading, 1962).
R. Shepard, in: “Ab Initio Methods in Quantum Chemistry II, Advances in Chemical Physics 69”, K. P. Lawley, ed., (Wiley, New York, 1987) pp. 63–200.
I. Shavitt, in “Mathematical Frontiers in Computational and Chemical Physics”, D. G. Truhlar, ed., (Springer-Verlag, New York, 1988) pp. 300–349.
J. Paldus, in “Mathematical Frontiers in Computational and Chemical Physics”, D. G. Truhlar, ed., (Springer-Verlag, New York, 1988) pp. 262–299.
M. D. Gould and G. S. Chandler, J. Chem. Phys.90, 3680 (1989).
P. J. Burton and M. D. Gould, J. Chem. Phys.96, 5261 (1992).
M. D. Gould, J. Paldus, and G. S. Chandler, J. Chem. Phys.93,4142 (1990).
M. D. Gould and J. Paldus, J. Chem. Phys.92,7394 (1990).
R. D. Kent, M. Schlesinger, and I. Shavitt, Int. J. Quantum Chem.41, 89 (1992).
J. S. Battle and M. D. Gould, Chem. Phys. Lett.201, 284 (1993).
R. D. Kent and M. Schlesinger, (these proceedings).
The COLUMBUS Program System, including the sample calculations discussed in this manuscript, source code, documentation files, and utility programs may be obtained from the anonymous FTP server ftp. tcg. anl. gov.
R. Shepard, H. Lischka, P. G. Szalay, T. Kovar, and M. Ernzerhof, J. Chem. Phys.96, 2085 (1992).
M. Schüler, T. Kovar, H. Lischka, R. Shepard, R. J. Harrison, Theoretica Chimica Acta 84,489 (1993).
M. Aoyagi, R. Shepard, A. F. Wagner, T. H. Dunning, and F. B. Brown, J. Physical Chem.94, 3236 (1990).
M. Aoyagi, R. Shepard, A. F. Wagner, International Journal of Supercomputing Applications 5, 72 (1991).
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Shepard, R. (1994). An Introduction to GUGA in the Columbus Program System. In: Malli, G.L. (eds) Relativistic and Electron Correlation Effects in Molecules and Solids. NATO ASI Series, vol 318. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-1340-1_15
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DOI: https://doi.org/10.1007/978-1-4899-1340-1_15
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