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<TITLE>NWChem Frequently Asked Questions</TITLE>
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<td align="left" width="325"><img src="../../images/nwchem_logo_dark.gif" border=0 width=200 alt="NWChem - computational chemistry on parallel computers"></td>
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<td width="300" align="right"><a href="optimization.html">Next FAQ Catagory</a> | <a href="NWChem_FAQ.html">Return to Main FAQ</a></td>
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<br><br>
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<h1>NWChem FAQ</h1>
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<h2>Basis Set</h2>
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<!--DO NOT REMOVE Begin Question and End Question Comments.-->
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<ul>
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<!--Begin Question-->
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<li><a href="#0">How do the basis sets get assigned to the atoms in my input deck?</a></li>
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<!--End Question-->
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</ul>
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<hr>
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<p>
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<a name="0"></a>
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<font color="purple"> How do the basis sets get assigned to the atoms in my input deck?</font>
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<p>
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The tags associated with atoms (e.g. H, H1, Hydrogen) are mapped to the tags
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used in the basis set definitions by:
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<ol>
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<li> If there is an exact match, then use it<p>
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E.g., if H1 appears in both the geometry and the basis, then the H1
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basis set is used.</li><p>
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<li> If there is not an exact match, then if there is a basis set defined for
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that element, then use it<p>
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E.g., if H1 appears in the geometry but not in the basis, then try to
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use a basis set for H or for Hydrogen. It will not try to match another
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tag such as H2 in the basis set.</li><p>
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<li> If two definitions are given for an element in the basis set, then use
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the definition such that the basis set tag is completely matched (or
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is a substring) of the geometry tag.<p>
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E.g., if H1, Hydrogen1, and Hydro1 appear in the geometry and H and
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Hydrogen appear in the basis, H1 will map to H, Hydrogen1 will map to
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Hydrogen, and Hydro1 will map to H. You are STRONGLY advised not to
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do perverse inputs such as Hydro1 which can only cause confusion.</li>
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</ol>
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</font>
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<hr>Contact: <a href="mailto:ms3distribution@emsl.pnl.gov">NWChem Support</a><br>
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Updated: February 22, 2005
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