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<span id="author"></span><h1>Author contributions<a class="headerlink" href="#author-contributions" title="Permalink to this headline">¶</a></h1>
<div class="section" id="version-1-1">
<h2>Version 1.1<a class="headerlink" href="#version-1-1" title="Permalink to this headline">¶</a></h2>
<p><strong>Jae Woo Park</strong> has substantially improved the CASPT2 energy/gradient code. <strong>Nils E. Strand</strong> has implemented the spin-free DKH2 nuclear gradient code (available in v1.1.1).</p>
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<h2>Version 1.0<a class="headerlink" href="#version-1-0" title="Permalink to this headline">¶</a></h2>
<p><strong>Toru Shiozaki</strong> (TS) has designed the density fitting utilities and implemented as a parallel program. He also implemented most of the molecular integrals and the non-relativistic HF, MP2, CASSCF, CASPT2, NEVPT2, and MRCI programs. He is also responsible for the code for HF, MP2, CASSCF, and SA-CASSCF nuclear gradients and the <em>Z</em>-vector equations for HF and CASSCF reference functions. The determinantal FCI code has been developed by <strong>TS</strong> and <strong>Shane M. Parker</strong> (SMP). The parallel FCI is due to <strong>TS</strong>. All of the code for restricted active spaces is due to <strong>SMP</strong>. All of the FMM capabilities and ECP integrals were implemented by <strong>Hai-Anh Le</strong> (HAL). Douglas–Kroll–Hess integrals were implemented by <strong>Yiqun Wang</strong> (YW).</p>
<p>The code for state-specific CASPT2 nuclear energy gradients was developed by <strong>Matthew K. MacLeod</strong> (MKM) and <strong>TS</strong>. The contributions by <strong>MKM</strong> included the extension of SMITH3 to enable computation of the source terms in the <em>Z</em>-CASSCF equations. This code was later extended by <strong>Bess Vlaisavljevich</strong> (BV) to XMS-CASPT2 nuclear energy gradients and by <strong>Jae Woo Park</strong> (JWP) to include the computation of derivative couplings. Note that <strong>JWP</strong> has significantly improved the CASPT2 gradient algorithm, which is currently used in the released version. <strong>BV</strong> implemented the numerical differentiation programs for nuclear Hessian elements and vibrational analyses.</p>
<p>The Dirac–Hartree–Fock program was developed by <strong>TS</strong> with contributions from <strong>Matthew S. Kelley</strong>. The relativistic FCI was written by <strong>TS</strong>. The initial relativistic CASSCF program was implemented by <strong>Jefferson E. Bates</strong>. The program has since been replaced by a more stable second-order algorithm by <strong>TS</strong>, who also implemented the relativistic CASPT2 and MRCI programs. <strong>Ryan D. Reynolds</strong> (RDR) extended the relativistic CASPT2 and MRCI code to enable multi-state variants. <strong>RDR</strong> also developed a module that extracts EPR Hamiltonian parameters from the relativistic computations. The pilot implementation of nuclear gradients within the relativistic framework was written by <strong>TS</strong>.</p>
<p><strong>JWP</strong> implemented all of the geometry optimizers (for equilibrium geometries, transition states, and conical intersections) that are currently used, replacing inefficient code due to <strong>TS</strong>. <strong>JWP</strong> is also responsible for the interfaces to dynamics programs. All of the code for the ASD algorithms was developed by <strong>SMP</strong> (except orbital optimization part written by <strong>Inkoo Kim</strong>). The GIAO code was written by <strong>RDR</strong>.</p>
<p><strong>Peter J. Cherry</strong>, <strong>JWP</strong>, <strong>BV</strong>, <strong>HAL</strong>, <strong>RDR</strong>, <strong>Yeonjun Jeong</strong>, <strong>Jheng-Wei Li</strong>, and <strong>YW</strong> wrote the manual at a group retreat in Wisconsin (May 1-3, 2017) while <strong>TS</strong> “supervised”.</p>
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<li class="toctree-l1 current"><a class="reference internal" href="user-manual.html"><strong>BAGEL user manual</strong></a><ul class="current">
<li class="toctree-l2"><a class="reference internal" href="quickstart/quickstart.html">First steps with BAGEL</a></li>
<li class="toctree-l2"><a class="reference internal" href="molecule/molecule-toc.html">Molecule specification</a></li>
<li class="toctree-l2"><a class="reference internal" href="scf/scf.html">Self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="ci/ci_methods.html">Configuration interaction</a></li>
<li class="toctree-l2"><a class="reference internal" href="multi/multi.html">Multiconfiguration self-consistent field</a></li>
<li class="toctree-l2"><a class="reference internal" href="pt2/pt2.html">Perturbation theory</a></li>
<li class="toctree-l2"><a class="reference internal" href="smith/smith.html">SMITH3-generated code</a></li>
<li class="toctree-l2"><a class="reference internal" href="grad/grad.html">Nuclear gradients and related functionalities</a></li>
<li class="toctree-l2"><a class="reference internal" href="asd/asd.html">Active space decomposition method</a></li>
<li class="toctree-l2"><a class="reference internal" href="miscellaneous/misc.html">Miscellaneous features</a></li>
<li class="toctree-l2"><a class="reference internal" href="supp_info/supp_info.html">Supplementary information</a></li>
<li class="toctree-l2 current"><a class="current reference internal" href="#">Author contributions</a></li>
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