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<div class="section" id="interface-to-dkh-by-a-wolf-m-reiher-and-b-a-hess">
<span id="sec-dkh"></span><span id="index-0"></span><h1>Interface to DKH by A. Wolf, M. Reiher, and B. A. Hess<a class="headerlink" href="#interface-to-dkh-by-a-wolf-m-reiher-and-b-a-hess" title="Permalink to this headline">¶</a></h1>
<p><em>Code author: Justin M. Turney</em></p>
<p><em>Section author: Justin M. Turney</em></p>
<p><em>Module:</em> <span class="xref std std-ref">Keywords</span>, <a class="reference external" href="https://github.com/psi4/psi4public/blob/master/src/lib/libmints">DKH</a></p>
<div class="section" id="input">
<span id="sec-dkhinput"></span><h2>Input<a class="headerlink" href="#input" title="Permalink to this headline">¶</a></h2>
<p>For all electron calculations one can use the Douglas-Kroll-Hess (DKH)
Hamiltonian to take into account scalar relativistic effects.</p>
<p>Minimal input for DKH single-point computation looks like this:</p>
<div class="highlight-python"><div class="highlight"><pre>molecule {
Mg
}
set basis aug-cc-pvdz-dk
set relativistic dkh
energy('scf')
</pre></div>
</div>
<p>By default a 2nd-order DKH calculation is performed. To change the default
order use the <a class="reference internal" href="autodoc_glossary_options_c.html#term-dkh-order-globals"><span class="xref std std-term">DKH_ORDER</span></a> option. The version of the code found in
<span class="sc">Psi4</span> is capable of up to 4th-order DKH calculations.</p>
</div>
<div class="section" id="reference">
<h2>Reference<a class="headerlink" href="#reference" title="Permalink to this headline">¶</a></h2>
<p>When using this code please make reference to the appropriate following paper:</p>
<ul class="simple">
<li>“The Generalized Douglas-Kroll Transformation,” A. Wolf,
M. Reiher, and B. A. Hess, <em>J. Chem. Phys.</em> <strong>117</strong>, 9215 (2002).
(doi: <a class="reference external" href="http://dx.doi.org/10.1063/1.1515314">10.1063/1.1515314</a>)</li>
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