TY - JOUR
T1 - Monte Carlo sampling methods for determining potential energy surfaces using Shepard interpolation. the O(1D) + H2 system
AU - Ishida, Toshimasa
AU - Schatz, George C.
N1 - Funding Information:
One of the authors (TI) acknowledges the Computer Center, Institute for Molecular Science, Okazaki National Research Institute, for use of the SP2 workstation cluster system. This research was partially supported by the Ministry of Education, Science, Sports, and Culture of Japan, Grant-in-Aid for Encouragement of Young Scientists (#09740424), 1998. GCS acknowledges NSF Grant CHE-9527677.
PY - 1998
Y1 - 1998
N2 - Shepard interpolation provides an effective way to define global analytical potential energy surfaces using ab initio energies, gradients and hessians as input. We examine Monte Carlo techniques for sampling geometries for the ab initio calculations, including the iterative determination of points which are used with the Shepard approach to optimize selected dynamical properties. Applications are presented to the O(1D) + H2 surface which demonstrate the effectiveness of the method under circumstances where trajectory-based sampling gives poor results.
AB - Shepard interpolation provides an effective way to define global analytical potential energy surfaces using ab initio energies, gradients and hessians as input. We examine Monte Carlo techniques for sampling geometries for the ab initio calculations, including the iterative determination of points which are used with the Shepard approach to optimize selected dynamical properties. Applications are presented to the O(1D) + H2 surface which demonstrate the effectiveness of the method under circumstances where trajectory-based sampling gives poor results.
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U2 - 10.1016/S0009-2614(98)01202-0
DO - 10.1016/S0009-2614(98)01202-0
M3 - Article
AN - SCOPUS:0000797240
VL - 298
SP - 285
EP - 292
JO - Chemical Physics Letters
JF - Chemical Physics Letters
SN - 0009-2614
IS - 4-6
ER -