Description of the potential energy surface of the water dimer with an artificial neural network
A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of...
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Published in | Chemical physics letters Vol. 271; no. 1; pp. 152 - 156 |
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Main Authors | , , , , |
Format | Journal Article |
Language | English |
Published |
Elsevier B.V
06.06.1997
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Online Access | Get full text |
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Summary: | A potential energy function for the water dimer has been developed with an artificial neural network (back propagation of error algorithm). The potential energy surface was obtained with 6s3p3d/3s3p MP2 ab initio MO calculations. The trained neural network reproduced the potential energy surface of the water dimer very well, not only in the low-energy region but also in the high-energy region. |
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ISSN: | 0009-2614 1873-4448 |
DOI: | 10.1016/S0009-2614(97)00448-X |