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Standard distance and angle constraints can now be specified with respect to dummy atoms, greatly extending the range of constraints that can be handled. Fixed atoms can be eliminated from the optimization space and so there is no need to calculate their gradients resulting in potentially significant savings of CPU time in <jats:italic>ab initio<\/jats:italic> computations. Several examples illustrate the range and versatility of the modified algorithm. \u00a9 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540141111","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T00:59:05Z","timestamp":1104627545000},"page":"1339-1346","source":"Crossref","is-referenced-by-count":27,"title":["Constrained optimization in cartesian coordinates"],"prefix":"10.1002","volume":"14","author":[{"given":"Jon","family":"Baker","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Doreen","family":"Bergeron","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":"GAUSSIAN 92","author":"Frisch M.J.","year":"1991"},{"key":"e_1_2_1_3_2","unstructured":"J.J.P.Stewart MOPAC v. 5.0 program 455 Quantum Chemistry Program Exchange Indiana University Bloomington IN."},{"key":"e_1_2_1_4_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja00047a032"},{"key":"e_1_2_1_5_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540140910"},{"key":"e_1_2_1_6_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120510"},{"key":"e_1_2_1_7_2","volume-title":"Practical Methods of Optimization: Vol. 2\u2014Constrained Optimization","author":"Fletcher R.","year":"1981"},{"key":"e_1_2_1_8_2","doi-asserted-by":"publisher","DOI":"10.1021\/j100250a026"},{"key":"e_1_2_1_9_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540120311"},{"key":"e_1_2_1_10_2","doi-asserted-by":"publisher","DOI":"10.1016\/0022-2860(73)80114-0"},{"key":"e_1_2_1_11_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRev.47.552"},{"key":"e_1_2_1_11_3","doi-asserted-by":"publisher","DOI":"10.1119\/1.1934101"},{"key":"e_1_2_1_12_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540050406"},{"key":"e_1_2_1_13_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540130215"},{"key":"e_1_2_1_14_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.540070402"},{"key":"e_1_2_1_15_2","unstructured":"J.M.A.Baas private communication (using the molecular mechanics program DELPHI)."},{"key":"e_1_2_1_16_2","unstructured":"INSIGHT II v. 2.1.0\/DISCOVER v. 2.8.0 Biosym Technologies San Diego CA 1992."},{"key":"e_1_2_1_17_2","unstructured":"R.Ahlrichs M.B\u00e4r M.Ehrig M.H\u00e4sr H.Horn andC.K\u00f6lmel TURBOMOLE v. 2.1 beta Biosym Technologies San Diego CA 1992."},{"key":"e_1_2_1_18_2","unstructured":"J.Baker OPTIMIZE v. 1.0 beta Biosym Technologies San Diego CA 1993."},{"key":"e_1_2_1_19_2","unstructured":"M.A.van Daelen Y.S.Li J.M.Newsam andR.A.van Santen to be published."},{"key":"e_1_2_1_20_2","unstructured":"DMOL v. 2.4 beta Biosym Technologies San Diego CA 1993."}],"container-title":["Journal of Computational Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.wiley.com\/onlinelibrary\/tdm\/v1\/articles\/10.1002%2Fjcc.540141111","content-type":"unspecified","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/pdf\/10.1002\/jcc.540141111","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,10,25]],"date-time":"2023-10-25T14:27:23Z","timestamp":1698244043000},"score":1,"resource":{"primary":{"URL":"https:\/\/onlinelibrary.wiley.com\/doi\/10.1002\/jcc.540141111"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[1993,11]]},"references-count":20,"journal-issue":{"issue":"11","published-print":{"date-parts":[[1993,11]]}},"alternative-id":["10.1002\/jcc.540141111"],"URL":"https:\/\/doi.org\/10.1002\/jcc.540141111","archive":["Portico"],"relation":{},"ISSN":["0192-8651","1096-987X"],"issn-type":[{"value":"0192-8651","type":"print"},{"value":"1096-987X","type":"electronic"}],"subject":[],"published":{"date-parts":[[1993,11]]}}}