Efficient use of Jacobi rotations for orbital optimization and localization-Reference-Cited by-同舟云学术

Efficient use of Jacobi rotations for orbital optimization and localization

Published:1993-07 Issue:1-2 Volume:86 Page:149-165
ISSN:0040-5744
Container-title:Theoretica Chimica Acta
language:en
Short-container-title:Theoret. Chim. Acta

Author:

Raffenetti Richard C.,Ruedenberg Klaus,Janssen Curtis L.,Schaefer Henry F.

Publisher

Springer Science and Business Media LLC

Subject

Chiropractics,Physical and Theoretical Chemistry

Link

http://link.springer.com/content/pdf/10.1007/BF01113521.pdf

Reference11 articles.

1. Jacobi CGJ (1846) Crelles Journ 30:51

2. Tang KC, Edmiston C (1970) J Chem Phys 52:997; McLean AD (1971) Potential energy surfaces forab initio computation: Current and projected capabilities of the ALCHEMY computer program. In: Lester Jr WA (ed) Proc Conf on Potential Energy Surfaces in Chemistry, Publication RA 18 IBM Research Library, San Jose; Bender CF (1972) J Comp Phys 9:547; Bagus PS, Liu B, McLean AD, Yoshimine M (1973) Large-scale configuration interaction. In: Smith DW, McRae WB (eds) Energy, structure and reactivity: Proc 1972 Boulder Summer Research Conf on Theoretical Chemistry. Wiley, New York, p 130?147; Diercksen GHF (1974) Theoret Chim Acta 33:1; Pendergast P, Fink WH (1974) J Comp Phys 14:286; Pounder CNM (1975) Theoret Chim Acta 39:247; Shavitt I (1977) The method of configuration interaction. In: Schaefer HF (ed) Methods in electronic structure theory. Plenum Press, New York, p 189?275; Elbert ST (1978) Four index integral transformations: Ann 4.? program? In: Algorithms in chemistry: Algebraic methods, Report of NRCC Workshop August 9?11, 1978 LBL-8158, p 129?141; Saunders VR, van Lenthe JH (1983) Mol Phys 48:923; Wilson S (1987) Four-index transformations. In: Wilson S (ed) Methods in computational chemistry, vol 1, chap 3. Plenum Press, New York, p 251?309

3. Edmiston C, Ruedenberg K (1963) Rev Mod Phys 35:457

4. This program became publicly available as part of the ALIS program for molecular calculations: Elbert ST, Cheung LM, Ruedenberg K (1980) National Resource for Computations in Chemistry (Lawrence Berkeley Laboratory, University of California) Software Catalog, Vol 1, Program QM01, ALIS.

5. Miller KJ, Ruedenberg K (1968) J Chem Phys 48:3414

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