{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T10:41:01Z","timestamp":1775126461232,"version":"3.50.1"},"reference-count":47,"publisher":"Wiley","issue":"6","license":[{"start":{"date-parts":[[2004,9,7]],"date-time":"2004-09-07T00:00:00Z","timestamp":1094515200000},"content-version":"vor","delay-in-days":4116,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[1993,6]]},"abstract":"<jats:title>Abstract<\/jats:title><jats:p>The importance of characterizing the stationary points of the intermolecular potential by means of Hessian eigenvalues is illustrated for the calculation of the benzene\u2013benzene interaction using an atom\u2010to\u2010atom pair potential proposed by Fraga (FAAP). Two models, the standard one\u2010center\u2010per atom and another using three\u2010centers\u2010per atom due to Hunter and Sanders, are used to evaluate the electrostatic contributions and the results are compared. It is found in both cases that although using low\u2010gradient thresholds allows optimization procedures to avoid many stationary points that are not true minima computing time considerations makes the usual procedure of using high\u2010gradient thresholds [say, 10<jats:sup>\u22122<\/jats:sup> kj\/(mol \u00c5)] as the most efficient. Moreover, this later procedure can be recommended because the actual minima can be characterized by means of Hessian eigenvalues even if these high\u2010gradient thresholds are used, and further decreasing of the convergence criterion does not imply significant modifications in the geometric parameters of the minima. The possible advantages of using the three\u2010centers\u2010per\u2010atom model for the calculation of molecular associations between delocalized systems are also discussed on the basis of the agreement of the benzene\u2013benzene results with experimental and theoretical data taken from the literature. \u00a9 1993 John Wiley &amp; Sons, Inc.<\/jats:p>","DOI":"10.1002\/jcc.540140604","type":"journal-article","created":{"date-parts":[[2005,1,2]],"date-time":"2005-01-02T01:01:48Z","timestamp":1104627708000},"page":"647-654","source":"Crossref","is-referenced-by-count":20,"title":["Are most of the stationary points in a molecular association minima? 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