MORPHY, a program for an automated "atoms in molecules" analysis

Computer Physics Communications

Volumn 93, Issue 2-3, 1996, Pages 212-240

  Popelier, Paul L A ^a  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

Atoms in molecules; Electron density; Laplacian; Topology

Indexed keywords

CARRIER CONCENTRATION; COMPUTER OPERATING SYSTEMS; COMPUTER SOFTWARE; FORTRAN (PROGRAMMING LANGUAGE); LAPLACE TRANSFORMS; NUMERICAL ANALYSIS; VISUALIZATION;

ATOMS IN MOLECULES; CHARGE DENSITY; SOFTWARE PACKAGE MORPHY;

MOLECULAR PHYSICS;

EID: 0030083713     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/0010-4655(95)00113-1     Document Type: Article

References (19)

1. R.F.W. Bader, Atoms in Molecules. A Quantum Theory (Clarendon, Oxford, 1990).
2. R.F.W. Bader, Chem. Rev. 91 (1991) 893.
3. R.F.W. Bader, P.L.A. Popelier and T.A. Keith, Angew. Chem. Int. Ed. Engl. 33 (1994) 620.
4. AIMPAC suite of programs, Bader group at McMaster Univ., Canada. Available via "bader@mcmail.cis.mcmaster.ca".
5. Program SADDLE, K. Laidig (McMaster Univ., 1989), based on the program EXTREME written by Biegler-König and R.F.W. Bader.
6. Program PROAIM, F. Biegler-König, R.F.W. Bader and T.-H. Tang, J. Comput. Chem. 13 (1982) 317, modified by T.A. Keith and J.R. Cheeseman.
7. F.W. Biegler-König, T.T. Nguyen-Dang, Y.Tal, R.F.W. Bader and A.J. Duke, J. Phys. B : At. Mol. Phys. 14 (1981) 2739.
8. Program BUBBLE, P. Krug (McMaster Univ. 1990).
9. C.J. Cerjan and W.H. Miller, J. Chem. Phys. 75 (1981) 2800. J. Baker, J. Comput. Chem. 7 (1986) 385.
10. C.J. Cerjan and W.H. Miller, J. Chem. Phys. 75 (1981) 2800. J. Baker, J. Comput. Chem. 7 (1986) 385.
11. P.L.A. Popelier, Chem. Phys. Lett. 228 (1994) 160.
12. U. Koch and P.L.A. Popelier, J. Phys. Chem. 99 (1995) 9747.
13. W.H. Press, B.P. Flannery, S.A. Tenkolsky, W.T. Vetterling, Numerical Recipes, 2nd ed. (Cambridge Press, Cambridge, 1992).
14. P.L.A. Popelier, Theor. Chim. Acta 87 (1994) 465.
15. P.L.A. Popelier, submitted.
16. XMOL 1990, 1991, 1992, 1993 Reserach Equipment, Inc., Minnesota Supercomputing Centre, Inc.
17. GAUSS: M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, M.W. Wong, J.B. Foresman, B.G. Johnson, H.B. Schlegel, M.A. Robb, E.S. Replogle, R. Gomperts, J.L. Andres, K. Raghavachari, J.S. Binkley, C. Gonzalez, R.L. Martin, D.J. Fox, D.J. DeFrees, J. Baker, J.P. Stewart and J.A. Pople, Gaussian, Inc., Pittsburgh, PA (1992).
18. CADPAC5: The Cambridge Analytic Derivatives Package Issue 5, a suite of quantum chemistry programs, developed by R.D. Amos with contributions from I.L. Alberts, J.S. Andrews, S.M. Colwell, N.C. Handy, D. Jayatilaka, P.J. Knowles, R. Kobayashi, N. Koga, K.E. Laidig, P.E. Maslen, C.W. Murray, J.E. Rice, J. Sanz, E.D. Simandiras, A.J. Stone and M.D. Su, Cambridge (1992).
19. GAMESS, M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis and J.A. Montgomery Jr.