We propose new procedures by which genetic programming can be used to find the best functional form and the best set of parameters to fit the energies and the energy derivatives provided by ab initio calculations. Our main contribution is a new procedure, which we call a directed genetic search, which is more efficient and more stable than a “traditional” genetic program.

1.
J. R. Koza, Genetic Programming: On the Programming of Computers by Means of Natural Selection (MIT, Cambridge, Massachusetts, 1992).
2.
Handbook of Genetic Algorithms, edited by L. Davis (Van Nostrand Reinhold, New York, 1991).
3.
D. E. Goldberg, Genetic Algorithms in Search, Optimization, and Machine Learning (Addison-Wesley, Reading, Massachusetts, 1989).
4.
J. R. Koza, Genetic Programming II: Automatic Discovery of Reusable Programs (MIT, Cambridge, Massachusetts, 1994).
5.
R. B. Nachbar, The Mathematica Journal 5, 36 (1995).
6.
D. B. Wagner, Power Programming with Mathematica (McGraw-Hill, New York, 1996).
7.
S. Wolfram, The Mathematica, 3rd ed. (Cambridge University Press, Cambridge, 1996).
8.
J. Freeman, The Mathematica Journal 3, 52 (1993).
9.
K. A.
Fichthorn
and
W. H.
Weinberg
,
J. Chem. Phys.
95
,
1090
(
1991
).
10.
D. T.
Gillespie
,
J. Comput. Phys.
22
,
403
(
1976
).
11.
D. T.
Gillespie
,
J. Stat. Phys.
16
,
311
(
1977
).
12.
D. T.
Gillespie
,
J. Phys. Chem.
81
,
2340
(
1977
).
13.
D. T.
Gillespie
,
J. Comput. Phys.
28
,
435
(
1978
).
14.
P. A.
Maksym
,
Semicond. Sci. Technol.
3
,
594
(
1988
).
15.
A. F.
Voter
,
Phys. Rev. B
34
,
6819
(
1986
).
16.
D.
Steele
,
E. R.
Lippincott
, and
J. T.
Vanderslice
,
Rev. Mod. Phys.
34
,
239
(
1962
).
17.
Genetic Programming: Proceedings of the First Annual Conference, edited by J. R. Koza (MIT, Cambridge, Massachusetts, 1996).
18.
R.
Schinke
and
W. A.
Lester
,
J. Chem. Phys.
72
,
3754
(
1980
).
19.
J. N. Murrel, S. Carter, P. Huxley, S. C. Farantos, and A. J. C. Varandas, Molecular Potential Energy Functions (Wiley, Chichester, 1984).
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