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The force constant information evaluated is to be used for generating accurate estimates of the Hessian used in Newton\u2010Raphson\u2010type <jats:italic>ab initio<\/jats:italic> molecular structure optimization schemes. Different network topologies as well as a training procedure based on simulated annealing are evaluated. The results show that an ANN can be designed and trained to provide force constant information within a 1.5 to 5% error band even if the range of the force constants evaluated is very large (from triple bonds to hydrogen bridges). \u00a9 1995 by John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540160802","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T08:40:29Z","timestamp":1104655229000},"page":"923-936","source":"Crossref","is-referenced-by-count":8,"title":["A new optimization technique for artificial neural networks applied to prediction of force constants of large molecules"],"prefix":"10.1002","volume":"16","author":[{"given":"Thomas H.","family":"Fischer","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Wesley P.","family":"Petersen","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Hans Peter","family":"L\u00fcthi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"311","published-online":{"date-parts":[[2004,9,7]]},"reference":[{"key":"e_1_2_1_2_2","volume-title":"Vibrational States","author":"Califano S.","year":"1976"},{"key":"e_1_2_1_3_2","doi-asserted-by":"publisher","DOI":"10.1119\/1.1934101"},{"key":"e_1_2_1_4_2","first-page":"154","volume-title":"Modern Theoretical Chemistry","author":"Pulay P.","year":"1978"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00504a009"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1080\/00268976900100941"},{"key":"e_1_2_1_7_2","doi-asserted-by":"publisher","DOI":"10.1007\/BF00554788"},{"key":"e_1_2_1_8_2","unstructured":"1993 VCH Verlagsgesellschaft Weinheim J. 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