A progress report on the status of the COLUMBUSMRCI program system

Lischka, 1981, Int. J. Quantum Chem., Quantum Chem. Symp., S15, 91

in Annual Report of the Theoretical Chemistry Group, October 1981 to September 1982 (Argonne National Laboratory, Argonne, IL, 1982).

Shepard, 1983, Int. J. Quantum Chem., Quantum Chem. Symp., S17, 613

in Annual Report of the Theoretical Chemistry Group, October 1982 to September 1983 (Argonne National Laboratory, Argonne, IL, 1983).

American National Standard Programming Language FORTRAN, ANSI X3.9-1978, ISO 1539-1980(E).

American National Standard Programming Language FORTRAN, ANSI X3.9-1966.

Ahlrichs, 1985, J. Comp. Chem., 6, 200, 10.1002/jcc.540060307

?New Methods in Computational Quantum Chemistry and Their Applications on Modern Super-Computers? (Annual Report to the National Aeronautics and Space Administration), Battelle Columbus Laboratories, June 1979.

For further discussions, see also in The Unitary Group for the Evaluation of Electronic Energy Matrix Elements, Ed. (Springer, Berlin, 1981) and

in Mathematical Frontiers in Computational and Chemical Physics Ed. (Springer-Verlag, Berlin, 1988).

Ph.D. Dissertation, Department of Chemistry, Ohio State University, Columbus, Ohio, 1988.

in Annual Report of the Theoretical Chemistry Group, October 1984 to September 1985 (Argonne National Laboratory, Argonne, IL, 1985).

in Annual Report of the Theoretical Chemistry Group, October 1985 to September 1986 (Argonne National Laboratory, Argonne, IL, 1986).

and to be published.

in Annual Report of the Theoretical Chemistry Group, October 1986 to September 1987 (Argonne National Laboratory, Argonne, IL, 1987).

Dupuis, 1976, J. Chem. Phys., 65, 111, 10.1063/1.432807

Pitzer, 1973, J. Chem. Phys., 58, 3111, 10.1063/1.1679625

and in Annual Report of the Theoretical Chemistry Group, October 1982 to September 1983 (Argonne National Laboratory, Argonne, IL, 1983).

Raffenetti, 1973, J. Chem. Phys., 58, 4452, 10.1063/1.1679007

in Annual Report of the Theoretical Chemistry Group, October 1986 to September 1987 (Argonne National Laboratory, Argonne, IL, 1987).

Alml�f, 1987, J. Chem. Phys., 86, 4070, 10.1063/1.451917

McMurchie, 1981, J. Comp. Phys., 44, 289, 10.1016/0021-9991(81)90053-X

and J. Phys. Chem., in press.

Hsu, 1976, J. Chem. Phys., 65, 609, 10.1063/1.433118

Shavitt, 1979, Chem. Phys. Letters, 63, 421, 10.1016/0009-2614(79)80679-X

in Ab Initio Methods in Quantum Chemistry II, Advances in Chemical Physics Ed. (Wiley, New York, 1987), Vol. 69, pp. 63-200.

Lawson, 1979, ACM Trans. Math. Software, 5, 308, 10.1145/355841.355847

see also, and LINPACK Users' Guide (SIAM, Philadelphia, 1979).

in Annual Report of the Theoretical Chemistry Group, October 1983 to September 1984, (Argonne National Laboratory, Argonne, IL, 1984).

in Advanced Theories and Computational Approaches to the Electronic Structure of Molecules Ed. (Reidel, Dordrecht, 1984), pp. 185-196;

see also Ph.D. Dissertation, Department of Chemistry, Ohio State University, Columbus, Ohio, 1982.

Shavitt, 1987, Int. J. Quantum Chem., 31, 507, 10.1002/qua.560310321

in Methods of Electronic Structure Theory, Ed. (Plenum, New York, 1977), pp. 189-275.

and to be published.

Ahlrichs, 1985, J. Chem. Phys., 82, 890, 10.1063/1.448517

and in Ab Initio Methods in Quantum Chemistry I, Advances in Chemical Physics Ed. (Wiley, New York, 1987), Vol. 67, pp. 501-537.

Gdanitz, 1988, Chem. Phys. Letters, 143, 413, 10.1016/0009-2614(88)87388-3

See, For example, Geometrical Derivatives of Energy Surfaces and Molecular Properties, and Eds. (Reidel, Dordrecht, 1986); in particular, pp. 193-206.

in Ab Initio Methods in Quantum Chemistry II, Advances in Chemical Physics Ed. (Wiley, New York, 1987), Vol. 69, pp. 241-286.

Handy, 1984, J. Chem. Phys., 81, 5031, 10.1063/1.447489

Rice, 1985, Chem. Phys. Letters, 122, 585, 10.1016/0009-2614(85)87275-4

Shepard, 1987, Int. J. Quantum Chem., 31, 33, 10.1002/qua.560310105

and Geometrical energy derivative evaluation with MRCI wave functions, unpublished work presented at the 1987 American Conference on Theoretical Chemistry, July 1987.

Draft Proposed American National Standard for Fortran, Global Engineering Documents Incorporated, October 1987, 2625 Hickory St., Santa Ana, CA 92707;

Ed., A Review and Analysis of Fortran 8x, ANL-87-40, (Argonne National Laboratory, Argonne, IL, 1987).

See, for example, and The UNIX Programming Environment (Prentice-Hall, Englewoods Cliffs, NJ, 1984).

See, for example, GNU Emacs Manual (Free Software Foundation, Inc., Cambridge, MA, 1986).

Quantum Chemistry Program Exchange, Department of Chemistry, Indiana University, Bloomington, IN 47405.

Dongarra, 1987, Comm. of the ACM, 30, 403, 10.1145/22899.22904