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POTLIB 2001: A potential energy surface library for chemical systems. (English) Zbl 1012.81520
Summary: POTLIB 2001 is a computer program library of global chemical potential energy surface (PES) functions (91 functions in version 1.0) along with test data, a suite of utility programs, and a convenient user interface. The PES programs are written in ANSI standard FORTRAN77 and can be used to determine the Born-Oppenheimer potential energy of chemical systems as a function of the internal coordinates. The accompanying test data allow users to verify local implementations of this library. Finally, the utility programs permit use of this library in conjunction with a variety of chemical dynamics and chemical kinetics computer codes. Interface routines are provided for the POLYRATE and ABCRATE program packages of Truhlar and co-workers, the VENUS96 program package of Hase and co-workers, and the VARIFLEX program package of Klippenstein and co-workers; the routines in this library can also be used in conjunction with the DYNASOL program package of Zhang and co-workers. This article describes the library and the utility programs and outlines the systematic conventions used for interfaces in the computer programs contained in the library. Adherence to these conventions will allow future PESs to be compatible with this library.
81V55 Molecular physics
81-08 Computational methods for problems pertaining to quantum theory
Full Text: DOI
[1] Herzberg, G., Molecular spectra and molecular structure. III. electronic spectra and electronic structure of polyatomic molecules, (1966), Van Nostrand, Reinhold New York
[2] Parr, C.A.; Truhlar, D.G., J. phys. chem., 75, 1844, (1971)
[3] ()
[4] Murrell, J.N.; Carter, S.; Farantos, S.C.; Huxley, P.; Varandas, A.J.C., Molecular potential energy functions, (1984), Wiley Chichester
[5] Hirst, D.M., Potential energy surfaces, (1985), Taylor and Francis London
[6] Dunning, T.H.; Harding, L.B., (), 1
[7] Kuntz, P.J., (), 71
[8] Truhlar, D.G.; Steckler, R.; Gordon, M.S., Chem. rev., 87, 217, (1987)
[9] Schatz, G.C., Rev. mod. phys., 61, 669, (1989)
[10] Truhlar, D.G., (), 385
[11] Garrett, B.C.; Truhlar, D.G., (), Part A, pp. 215-289
[12] Pacher, T.; Cederbaum, L.S.; Koppel, H., J. chem. phys., 89, 7367, (1988)
[13] Tully, J.C., (), 34-72
[14] Smith, F.T., Phys. rev., 179, 111, (1969)
[15] Garrett, B.C.; Truhlar, D.G.; Melius, C.F., (), 375-395
[16] Mead, C.A.; Truhlar, D.G., J. chem. phys., 77, 6090, (1982)
[17] Brooks, B.R.; Bruccoler, R.E.; Olafson, B.D.; States, D.J.; Swaminathan, S.; Karplus, M., J. comp. chem., 4, 197, (1983)
[18] Weiner, S.J.; Kollman, P.A.; Case, D.A.; Singh, U.C.; Ghio, C.; Alagona, G.; Profeta, S.; Weiner, P., J. amer. chem. soc., 106, 765, (1984)
[19] Allinger, N.L.; Yuh, Y.H.; Lii, J.H., J. amer. chem. soc., 111, 8551, (1989)
[20] Lu, D.-h.; Truong, T.N.; Melissas, V.S.; Lynch, G.C.; Liu, Y.-P.; Garrett, B.C.; Steckler, R.; Isaacson, A.D.; Rai, S.N.; Hancock, G.C.; Lauderdale, J.G.; Joseph, T.; Truhlar, D.G., Comput. phys. comm., 71, 235, (1992)
[21] Steckler, R.; Hu, W.-P.; Liu, Y.-P.; Lynch, G.C.; Garrett, B.C.; Isaacson, A.D.; Melissas, V.S.; Lu, D.-h.; Truong, T.N.; Rai, S.N.; Hancock, G.C.; Lauderdale, J.G.; Joseph, T.; Truhlar, D.G., Comput. phys. comm., 88, 341, (1995)
[22] Corchado, J.C.; Chuang, Y.-Y.; Fast, P.L.; Villa, J.; Hu, W.-P.; Liu, Y.-P.; Lynch, G.C.; Nguyen, K.A.; Jackels, C.F.; Melissas, V.S.; Lynch, B.; Rossi, I.; Coitino, E.L.; Fernandez-Ramos, A.; Steckler, R.; Garrett, B.C.; Isaacson, A.D.; Truhlar, D.G., POLYRATE, version 8.5.1, (2000), University of Minnesota Minneapolis
[23] Garrett, B.C.; Lynch, G.C.; Allison, T.C.; Truhlar, D.G., Comput. phys. comm., 109, 47, (1998)
[24] Hase, W.L.; Duchovic, R.J.; Hu, X.; Komornicki, A.; Lim, K.F.; Lu, D.-h.; Peslherbe, G.H.; Swamy, K.N.; Vande Linde, S.R.; Varandas, A.J.C.; Wang, H.; Wolf, R.J., VENUS96: A general chemical dynamics computer program, QCPE bull., 16, 43, (1996)
[25] Klippenstein, S.J.; Wagner, A.F.; Robertson, S.; Dunbar, R.C.; Wardlaw, D.M., VARIFLEX, version 1.0, A chemical kinetics computer program, (1999), Argonne National Laboratory
[26] Peng, T.; Zhang, J.H.Z., Dynasolve software, Version 0.3b2
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