Some research made with the Quantum Package

[1]	Thomas Applencourt, Kevin Gasperich, and Anthony Scemama. Spin adaptation with determinant-based selected configuration interaction. arXiv, Dec 2018. URL: https://arxiv.org/abs/1812.06902, arXiv:1812.06902.

[2]	Pierre-François Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, and Denis Jacquemin. Reference Energies for Double Excitations. arXiv, pages 1811.12861, Nov 2018. URL: https://arxiv.org/abs/1811.12861.

[3]	Sergio D. Pineda Flores and Eric Neuscamman. Excited State Specific Multi-Slater Jastrow Wave Functions. arXiv, pages 1811.00583, Nov 2018. URL: https://arxiv.org/abs/1811.00583.

[4]

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. The Journal of Chemical Physics, 149(19):194301, nov 2018. URL: https://doi.org/10.1063%2F1.5052714, doi:10.1063/1.5052714.

[5]	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. J. Chem. Theory Comput., Oct 2018. doi:10.1021/acs.jctc.8b00591.

[6]

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. Journal of Chemical Theory and Computation, 14(8):4360–4379, jul 2018. URL: https://doi.org/10.1021%2Facs.jctc.8b00406, doi:10.1021/acs.jctc.8b00406.

[7]

Anthony Scemama, Yann Garniron, Michel Caffarel, and Pierre-François Loos. Deterministic construction of nodal surfaces within quantum monte carlo: the case of FeS. Journal of Chemical Theory and Computation, 14(3):1395–1402, jan 2018. URL: https://doi.org/10.1021%2Facs.jctc.7b01250, doi:10.1021/acs.jctc.7b01250.

[8]

Anthony Scemama, Anouar Benali, Denis Jacquemin, Michel Caffarel, and Pierre-François Loos. Excitation energies from diffusion monte carlo using selected configuration interaction nodes. The Journal of Chemical Physics, 149(3):034108, jul 2018. URL: https://doi.org/10.1063%2F1.5041327, doi:10.1063/1.5041327.

[9]

Monika Dash, Saverio Moroni, Anthony Scemama, and Claudia Filippi. Perturbatively selected configuration-interaction wave functions for efficient geometry optimization in quantum monte carlo. Journal of Chemical Theory and Computation, 14(8):4176–4182, jun 2018. URL: https://doi.org/10.1021%2Facs.jctc.8b00393, doi:10.1021/acs.jctc.8b00393.

[10]	Yann Garniron, Anthony Scemama, Emmanuel Giner, Michel Caffarel, and Pierre-François Loos. Selected configuration interaction dressed by perturbation. The Journal of Chemical Physics, 149(6):064103, aug 2018. URL: https://doi.org/10.1063%2F1.5044503, doi:10.1063/1.5044503.

[11]

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. The Journal of Chemical Physics, 146(22):224108, jun 2017. URL: https://doi.org/10.1063%2F1.4984616, doi:10.1063/1.4984616.

[12]	Yann Garniron, Emmanuel Giner, Jean-Paul Malrieu, and Anthony Scemama. Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster. The Journal of Chemical Physics, 146(15):154107, apr 2017. URL: https://doi.org/10.1063%2F1.4980034, doi:10.1063/1.4980034.

[13]

Yann Garniron, Anthony Scemama, Pierre-François Loos, and Michel Caffarel. Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory. The Journal of Chemical Physics, 147(3):034101, jul 2017. URL: https://doi.org/10.1063%2F1.4992127, doi:10.1063/1.4992127.

[14]	E. Giner, C. Angeli, A. Scemama, and J.-P. Malrieu. Orthogonal valence bond hamiltonians incorporating dynamical correlation effects. Computational and Theoretical Chemistry, 1116:134–140, sep 2017. URL: https://doi.org/10.1016%2Fj.comptc.2017.03.001, doi:10.1016/j.comptc.2017.03.001.

[15]

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. Journal of Chemical Theory and Computation, 13(2):475–487, 2017. PMID: 28094936. URL: https://doi.org/10.1021/acs.jctc.6b00827, arXiv:https://doi.org/10.1021/acs.jctc.6b00827, doi:10.1021/acs.jctc.6b00827.

[16]	Emmanuel Giner and Celestino Angeli. Spin density and orbital optimization in open shell systems: A rational and computationally efficient proposal. J. Chem. Phys., 144(10):104104, Mar 2016. doi:10.1063/1.4943187.

[17]	E. Giner, G. David, A. Scemama, and J. P. Malrieu. A simple approach to the state-specific MR-CC using the intermediate hamiltonian formalism. The Journal of Chemical Physics, 144(6):064101, feb 2016. URL: https://doi.org/10.1063%2F1.4940781, doi:10.1063/1.4940781.

[18]

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. The Journal of Chemical Physics, 144(15):151103, apr 2016. URL: https://doi.org/10.1063%2F1.4947093, doi:10.1063/1.4947093.

[19]	Michel Caffarel, Thomas Applencourt, Emmanuel Giner, and Anthony Scemama. Using cipsi nodes in diffusion monte carlo. In ACS Symposium Series, pages 15–46. American Chemical Society, jan 2016. URL: https://doi.org/10.1021%2Fbk-2016-1234.ch002, doi:10.1021/bk-2016-1234.ch002.

[20]

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. The Journal of Chemical Physics, 142(4):044115, jan 2015. URL: https://doi.org/10.1063%2F1.4905528, doi:10.1063/1.4905528.

[21]	Emmanuel Giner and Celestino Angeli. Metal-ligand delocalization and spin density in the CuCl2 and [CuCl4]2- molecules: Some insights from wave function theory. J. Chem. Phys., 143(12):124305, Sep 2015. doi:10.1063/1.4931639.

[22]	A. Scemama, T. Applencourt, E. Giner, and M. Caffarel. Accurate nonrelativistic ground-state energies of 3d transition metal atoms. The Journal of Chemical Physics, 141(24):244110, dec 2014. URL: https://doi.org/10.1063%2F1.4903985, doi:10.1063/1.4903985.

[23]

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. Journal of Chemical Theory and Computation, 10(12):5286–5296, nov 2014. URL: https://doi.org/10.1021%2Fct5004252, doi:10.1021/ct5004252.

[24]	Emmanuel Giner, Anthony Scemama, and Michel Caffarel. Using perturbatively selected configuration interaction in quantum monte carlo calculations. Canadian Journal of Chemistry, 91(9):879–885, sep 2013. URL: https://doi.org/10.1139%2Fcjc-2013-0017, doi:10.1139/cjc-2013-0017.

[25]	Anthony Scemama and Emmanuel Giner. An efficient implementation of Slater-Condon rules. arXiv, Nov 2013. URL: https://arxiv.org/abs/1311.6244, arXiv:1311.6244.