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<title>Some research made with the Quantum Package — Quantum Package 2.0 documentation</title>
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2.0
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<p class="caption"><span class="caption-text">Introduction</span></p>
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<li class="toctree-l1 current"><a class="current reference internal" href="#">Some research made with the <em>Quantum Package</em></a></li>
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<div class="section" id="some-research-made-with-the-qp">
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<h1>Some research made with the <em>Quantum Package</em><a class="headerlink" href="#some-research-made-with-the-qp" title="Permalink to this headline">¶</a></h1>
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<p id="bibtex-bibliography-appendix/research-0"><table class="docutils citation" frame="void" id="applencourt2018dec" rules="none">
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<tr><td class="label">[1]</td><td>Thomas Applencourt, Kevin Gasperich, and Anthony Scemama. Spin adaptation with determinant-based selected configuration interaction. <em>arXiv</em>, Dec 2018. URL: <a class="reference external" href="https://arxiv.org/abs/1812.06902">https://arxiv.org/abs/1812.06902</a>, <a class="reference external" href="https://arxiv.org/abs/1812.06902">arXiv:1812.06902</a>.</td></tr>
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<tr><td class="label">[2]</td><td>Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, and Denis Jacquemin. Reference Energies for Double Excitations. <em>arXiv</em>, pages 1811.12861, Nov 2018. URL: <a class="reference external" href="https://arxiv.org/abs/1811.12861">https://arxiv.org/abs/1811.12861</a>.</td></tr>
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<tr><td class="label">[3]</td><td>Sergio D. Pineda Flores and Eric Neuscamman. Excited State Specific Multi-Slater Jastrow Wave Functions. <em>arXiv</em>, pages 1811.00583, Nov 2018. URL: <a class="reference external" href="https://arxiv.org/abs/1811.00583">https://arxiv.org/abs/1811.00583</a>.</td></tr>
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<tr><td class="label">[4]</td><td>Emmanuel Giner, Barthélemy Pradines, Anthony Ferté, Roland Assaraf, Andreas Savin, and Julien Toulouse. Curing basis-set convergence of wave-function theory using density-functional theory: a systematically improvable approach. <em>The Journal of Chemical Physics</em>, 149(19):194301, nov 2018. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.5052714">https://doi.org/10.1063%2F1.5052714</a>, <a class="reference external" href="https://doi.org/10.1063/1.5052714">doi:10.1063/1.5052714</a>.</td></tr>
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<tr><td class="label">[5]</td><td>Emmanuel Giner, David Tew, Yann Garniron, and Ali Alavi. Interplay between electronic correlation and metal-ligand delocalization in the spectroscopy of transition metal compounds: case study on a series of planar Cu2+complexes. <em>J. Chem. Theory Comput.</em>, Oct 2018. <a class="reference external" href="https://doi.org/10.1021/acs.jctc.8b00591">doi:10.1021/acs.jctc.8b00591</a>.</td></tr>
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<tr><td class="label">[6]</td><td>Pierre-François Loos, Anthony Scemama, Aymeric Blondel, Yann Garniron, Michel Caffarel, and Denis Jacquemin. A mountaineering strategy to excited states: highly accurate reference energies and benchmarks. <em>Journal of Chemical Theory and Computation</em>, 14(8):4360–4379, jul 2018. URL: <a class="reference external" href="https://doi.org/10.1021%2Facs.jctc.8b00406">https://doi.org/10.1021%2Facs.jctc.8b00406</a>, <a class="reference external" href="https://doi.org/10.1021/acs.jctc.8b00406">doi:10.1021/acs.jctc.8b00406</a>.</td></tr>
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<tr><td class="label">[7]</td><td>Anthony Scemama, Yann Garniron, Michel Caffarel, and Pierre-François Loos. Deterministic construction of nodal surfaces within quantum monte carlo: the case of FeS. <em>Journal of Chemical Theory and Computation</em>, 14(3):1395–1402, jan 2018. URL: <a class="reference external" href="https://doi.org/10.1021%2Facs.jctc.7b01250">https://doi.org/10.1021%2Facs.jctc.7b01250</a>, <a class="reference external" href="https://doi.org/10.1021/acs.jctc.7b01250">doi:10.1021/acs.jctc.7b01250</a>.</td></tr>
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<tr><td class="label">[8]</td><td>Anthony Scemama, Anouar Benali, Denis Jacquemin, Michel Caffarel, and Pierre-François Loos. Excitation energies from diffusion monte carlo using selected configuration interaction nodes. <em>The Journal of Chemical Physics</em>, 149(3):034108, jul 2018. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.5041327">https://doi.org/10.1063%2F1.5041327</a>, <a class="reference external" href="https://doi.org/10.1063/1.5041327">doi:10.1063/1.5041327</a>.</td></tr>
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<tr><td class="label">[9]</td><td>Monika Dash, Saverio Moroni, Anthony Scemama, and Claudia Filippi. Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum monte carlo. <em>Journal of Chemical Theory and Computation</em>, 14(8):4176–4182, jun 2018. URL: <a class="reference external" href="https://doi.org/10.1021%2Facs.jctc.8b00393">https://doi.org/10.1021%2Facs.jctc.8b00393</a>, <a class="reference external" href="https://doi.org/10.1021/acs.jctc.8b00393">doi:10.1021/acs.jctc.8b00393</a>.</td></tr>
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<tr><td class="label">[10]</td><td>Yann Garniron, Anthony Scemama, Emmanuel Giner, Michel Caffarel, and Pierre-François Loos. Selected configuration interaction dressed by perturbation. <em>The Journal of Chemical Physics</em>, 149(6):064103, aug 2018. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.5044503">https://doi.org/10.1063%2F1.5044503</a>, <a class="reference external" href="https://doi.org/10.1063/1.5044503">doi:10.1063/1.5044503</a>.</td></tr>
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<tr><td class="label">[11]</td><td>Emmanuel Giner, Celestino Angeli, Yann Garniron, Anthony Scemama, and Jean-Paul Malrieu. A jeziorski-monkhorst fully uncontracted multi-reference perturbative treatment. i. principles, second-order versions, and tests on ground state potential energy curves. <em>The Journal of Chemical Physics</em>, 146(22):224108, jun 2017. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4984616">https://doi.org/10.1063%2F1.4984616</a>, <a class="reference external" href="https://doi.org/10.1063/1.4984616">doi:10.1063/1.4984616</a>.</td></tr>
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<tr><td class="label">[12]</td><td>Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu, and Anthony Scemama. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. <em>The Journal of Chemical Physics</em>, 146(15):154107, apr 2017. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4980034">https://doi.org/10.1063%2F1.4980034</a>, <a class="reference external" href="https://doi.org/10.1063/1.4980034">doi:10.1063/1.4980034</a>.</td></tr>
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<tr><td class="label">[13]</td><td>Yann Garniron, Anthony Scemama, Pierre-François Loos, and Michel Caffarel. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory. <em>The Journal of Chemical Physics</em>, 147(3):034101, jul 2017. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4992127">https://doi.org/10.1063%2F1.4992127</a>, <a class="reference external" href="https://doi.org/10.1063/1.4992127">doi:10.1063/1.4992127</a>.</td></tr>
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<tr><td class="label">[14]</td><td>E. Giner, C. Angeli, A. Scemama, and J.-P. Malrieu. Orthogonal valence bond hamiltonians incorporating dynamical correlation effects. <em>Computational and Theoretical Chemistry</em>, 1116:134–140, sep 2017. URL: <a class="reference external" href="https://doi.org/10.1016%2Fj.comptc.2017.03.001">https://doi.org/10.1016%2Fj.comptc.2017.03.001</a>, <a class="reference external" href="https://doi.org/10.1016/j.comptc.2017.03.001">doi:10.1016/j.comptc.2017.03.001</a>.</td></tr>
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<tr><td class="label">[15]</td><td>Emmanuel Giner, Lorenzo Tenti, Celestino Angeli, and Nicolas Ferré. Computation of the isotropic hyperfine coupling constant: efficiency and insights from a new approach based on wave function theory. <em>Journal of Chemical Theory and Computation</em>, 13(2):475–487, 2017. PMID: 28094936. URL: <a class="reference external" href="https://doi.org/10.1021/acs.jctc.6b00827">https://doi.org/10.1021/acs.jctc.6b00827</a>, <a class="reference external" href="https://arxiv.org/abs/https://doi.org/10.1021/acs.jctc.6b00827">arXiv:https://doi.org/10.1021/acs.jctc.6b00827</a>, <a class="reference external" href="https://doi.org/10.1021/acs.jctc.6b00827">doi:10.1021/acs.jctc.6b00827</a>.</td></tr>
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<tr><td class="label">[16]</td><td>Emmanuel Giner and Celestino Angeli. Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal. <em>J. Chem. Phys.</em>, 144(10):104104, Mar 2016. <a class="reference external" href="https://doi.org/10.1063/1.4943187">doi:10.1063/1.4943187</a>.</td></tr>
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<tr><td class="label">[17]</td><td>E. Giner, G. David, A. Scemama, and J. P. Malrieu. A simple approach to the state-specific MR-CC using the intermediate hamiltonian formalism. <em>The Journal of Chemical Physics</em>, 144(6):064101, feb 2016. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4940781">https://doi.org/10.1063%2F1.4940781</a>, <a class="reference external" href="https://doi.org/10.1063/1.4940781">doi:10.1063/1.4940781</a>.</td></tr>
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<tr><td class="label">[18]</td><td>Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama. Communication: toward an improved control of the fixed-node error in quantum monte carlo: the case of the water molecule. <em>The Journal of Chemical Physics</em>, 144(15):151103, apr 2016. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4947093">https://doi.org/10.1063%2F1.4947093</a>, <a class="reference external" href="https://doi.org/10.1063/1.4947093">doi:10.1063/1.4947093</a>.</td></tr>
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<tr><td class="label">[19]</td><td>Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama. Using cipsi nodes in diffusion monte carlo. In <em>ACS Symposium Series</em>, pages 15–46. American Chemical Society, jan 2016. URL: <a class="reference external" href="https://doi.org/10.1021%2Fbk-2016-1234.ch002">https://doi.org/10.1021%2Fbk-2016-1234.ch002</a>, <a class="reference external" href="https://doi.org/10.1021/bk-2016-1234.ch002">doi:10.1021/bk-2016-1234.ch002</a>.</td></tr>
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<tr><td class="label">[20]</td><td>Emmanuel Giner, Anthony Scemama, and Michel Caffarel. Fixed-node diffusion monte carlo potential energy curve of the fluorine molecule f2 using selected configuration interaction trial wavefunctions. <em>The Journal of Chemical Physics</em>, 142(4):044115, jan 2015. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4905528">https://doi.org/10.1063%2F1.4905528</a>, <a class="reference external" href="https://doi.org/10.1063/1.4905528">doi:10.1063/1.4905528</a>.</td></tr>
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<tr><td class="label">[21]</td><td>Emmanuel Giner and Celestino Angeli. Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2- molecules: Some insights from wave function theory. <em>J. Chem. Phys.</em>, 143(12):124305, Sep 2015. <a class="reference external" href="https://doi.org/10.1063/1.4931639">doi:10.1063/1.4931639</a>.</td></tr>
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<tr><td class="label">[22]</td><td>A. Scemama, T. Applencourt, E. Giner, and M. Caffarel. Accurate nonrelativistic ground-state energies of 3d transition metal atoms. <em>The Journal of Chemical Physics</em>, 141(24):244110, dec 2014. URL: <a class="reference external" href="https://doi.org/10.1063%2F1.4903985">https://doi.org/10.1063%2F1.4903985</a>, <a class="reference external" href="https://doi.org/10.1063/1.4903985">doi:10.1063/1.4903985</a>.</td></tr>
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<tr><td class="label">[23]</td><td>Michel Caffarel, Emmanuel Giner, Anthony Scemama, and Alejandro Ram’ırez-Sol’ıs. Spin density distribution in open-shell transition metal systems: a comparative post-hartree-fock, density functional theory, and quantum monte carlo study of the cucl2 molecule. <em>Journal of Chemical Theory and Computation</em>, 10(12):5286–5296, nov 2014. URL: <a class="reference external" href="https://doi.org/10.1021%2Fct5004252">https://doi.org/10.1021%2Fct5004252</a>, <a class="reference external" href="https://doi.org/10.1021/ct5004252">doi:10.1021/ct5004252</a>.</td></tr>
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<tr><td class="label">[24]</td><td>Emmanuel Giner, Anthony Scemama, and Michel Caffarel. Using perturbatively selected configuration interaction in quantum monte carlo calculations. <em>Canadian Journal of Chemistry</em>, 91(9):879–885, sep 2013. URL: <a class="reference external" href="https://doi.org/10.1139%2Fcjc-2013-0017">https://doi.org/10.1139%2Fcjc-2013-0017</a>, <a class="reference external" href="https://doi.org/10.1139/cjc-2013-0017">doi:10.1139/cjc-2013-0017</a>.</td></tr>
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<tr><td class="label">[25]</td><td>Anthony Scemama and Emmanuel Giner. An efficient implementation of Slater-Condon rules. <em>arXiv</em>, Nov 2013. URL: <a class="reference external" href="https://arxiv.org/abs/1311.6244">https://arxiv.org/abs/1311.6244</a>, <a class="reference external" href="https://arxiv.org/abs/1311.6244">arXiv:1311.6244</a>.</td></tr>
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