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<title>Austin Model 1</title>

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<span id="openzim-page-title" class="mw-page-title-main"><span class="mw-page-title-main">Austin Model 1</span></span>

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</style><div role="note" class="hatnote navigation-not-searchable">For other uses, see <a href="AM1_(disambiguation)" class="mw-redirect mw-disambig" title="AM1 (disambiguation)">AM1 (disambiguation)</a>.</div>

<p><b>Austin Model 1</b>, or <b>AM1</b>, is a <a href="Computational_Chemistry" class="mw-redirect" title="Computational Chemistry">semi-empirical</a> method for the <a href="Quantum_chemistry" title="Quantum chemistry">quantum</a> calculation of molecular electronic structure in <a href="Computational_chemistry" title="Computational chemistry">computational chemistry</a>. It is based on the <a href="NDDO" title="NDDO">Neglect of Differential Diatomic Overlap</a> integral approximation. Specifically, it is a generalization of the <a href="MNDO" title="MNDO">modified neglect of differential diatomic overlap approximation</a>.<sup id="cite_ref-Jensen2007_1-0" class="reference"><a href="#cite_note-Jensen2007-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> Related methods are <a href="PM3_(chemistry)" title="PM3 (chemistry)">PM3</a> and the older <a href="MINDO" title="MINDO">MINDO</a>.

</p><p>AM1 was developed by <a href="Michael_J._S._Dewar" title="Michael J. S. Dewar">Michael Dewar</a> and co-workers and published in 1985. AM1 is an attempt to improve the <a href="MNDO" title="MNDO">MNDO</a> model by reducing the repulsion of atoms at close separation distances. The atomic core-atomic core terms in the MNDO equations were modified through the addition of off-center attractive and repulsive <a href="Gaussian" class="mw-redirect" title="Gaussian">Gaussian</a> functions.

</p><p>The complexity of the parameterization problem increased in AM1 as the number of parameters per atom increased from 7 in <a href="MNDO" title="MNDO">MNDO</a> to 13-16 per atom in AM1.

</p><p>The results of AM1 calculations are sometimes used as the starting points for parameterizations of forcefields in <a href="Molecular_modelling" title="Molecular modelling">molecular modelling</a>.

</p><p>AM1 is implemented in the <a href="MOPAC" title="MOPAC">MOPAC</a>, <a href="AMPAC" title="AMPAC">AMPAC</a>, <a href="Gaussian_(software)" title="Gaussian (software)">Gaussian</a>, <a href="CP2K" title="CP2K">CP2K</a>, <a href="GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a>, <a href="PC_GAMESS" class="mw-redirect" title="PC GAMESS">PC GAMESS</a>, <a href="GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a>, and <a href="Spartan_(chemistry_software)" title="Spartan (chemistry software)"> SPARTAN</a> programs.

</p><p>An extension of AM1 is <a href="SAM1" title="SAM1">SemiChem Austin Model 1</a> (SAM1), which is implemented in the <a href="AMPAC" title="AMPAC">AMPAC</a> program and which explicitly treats d-orbitals.

</p><p>An extension of AM1 is <a href="AM1*" title="AM1*">AM1*</a> that is available in VAMP software.

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<ul><li><a href="Semi-empirical_quantum_chemistry_method" title="Semi-empirical quantum chemistry method">Semi-empirical quantum chemistry methods</a></li></ul>

<div class="mw-heading mw-heading2"><h2 id="Notes">Notes</h2></div>

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</style><cite id="CITEREFFrank_Jensen2007" class="citation book cs1">Frank Jensen (2007). <span class="id-lock-limited" title="Free access subject to limited trial, subscription normally required"><a rel="nofollow" class="external text" href="https://archive.org/details/introductiontoco00jens_022"><i>Introduction to Computational Chemistry</i></a></span>. Jonh Wiley & Sons Ltd. pp. <a rel="nofollow" class="external text" href="https://archive.org/details/introductiontoco00jens_022/page/n141">121</a>-122. <a href="ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <bdi>978-0-470-01187-4</bdi>.</cite></span>

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<div class="mw-heading mw-heading2"><h2 id="References">References</h2></div>

<ul><li><cite id="CITEREFDewarZoebischHealyStewart1985" class="citation journal cs1">Dewar, Michael J. S.; Zoebisch, Eve G.; Healy, Eamonn F.; Stewart, James J. P. (1985). "Development and use of quantum mechanical molecular models. 76. AM1: A new general purpose quantum mechanical molecular model". <i>Journal of the American Chemical Society</i>. <b>107</b> (13): 3902. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fja00299a024">10.1021/ja00299a024</a>.</cite></li>

<li><cite id="CITEREFDewarJieYu1993" class="citation journal cs1">Dewar, Michael J.S.; Jie, Caoxian; Yu, Jianguo (1993). "SAM1; the first of a new series of general purpose quantum mechanical molecular models". <i>Tetrahedron</i>. <b>49</b> (23): 5003. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1016%2FS0040-4020%2801%2981868-8">10.1016/S0040-4020(01)81868-8</a>.</cite></li>

<li><cite id="CITEREFFreireRochaSimas2005" class="citation journal cs1">Freire, RO; Rocha, GB; Simas, AM (2005). "Sparkle model for the calculation of lanthanide complexes: AM1 parameters for Eu(III), Gd(III), and Tb(III)". <i>Inorganic Chemistry</i>. <b>44</b> (9): <span class="nowrap">3299–</span>310. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fic048530%2B">10.1021/ic048530+</a>. <a href="PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/15847440">15847440</a>.</cite></li>

<li><cite id="CITEREFRochaFreireSimasStewart2006" class="citation journal cs1">Rocha, GB; Freire, RO; Simas, AM; Stewart, JJ (2006). "RM1: A reparameterization of AM1 for H, C, N, O, P, S, F, Cl, Br, and I". <i>Journal of Computational Chemistry</i>. <b>27</b> (10): <span class="nowrap">1101–</span>11. <a href="Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1002%2Fjcc.20425">10.1002/jcc.20425</a>. <a href="PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/16691568">16691568</a>. <a href="S2CID_(identifier)" class="mw-redirect" title="S2CID (identifier)">S2CID</a> <a rel="nofollow" class="external text" href="https://api.semanticscholar.org/CorpusID:9017673">9017673</a>.</cite></li>

<li><cite id="CITEREFLeach,_Andrew_R.2001" class="citation book cs1">Leach, Andrew R. (2001). <i>Molecular Modelling</i>. Pearson Education Limited. <a href="ISBN_(identifier)" class="mw-redirect" title="ISBN (identifier)">ISBN</a> <bdi>0-582-38210-6</bdi>.</cite></li></ul>

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