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https://github.com/LCPQ/quantum_package
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References
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Research made with the Quantum Package
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======================================
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- A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks :cite:`Loos_2018`
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- Deterministic Construction of Nodal Surfaces within Quantum Monte Carlo: The Case of {FeS} :cite:`Scemama_2018`
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- Excitation energies from diffusion Monte Carlo using selected configuration interaction nodes :cite:`Scemama_2018.2`
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- Perturbatively Selected Configuration-Interaction Wave Functions for Efficient Geometry Optimization in Quantum Monte Carlo :cite:`Dash_2018`
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- Selected configuration interaction dressed by perturbation :cite:`Garniron_2018`
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- A Jeziorski-Monkhorst fully uncontracted multi-reference perturbative treatment. I. Principles, second-order versions, and tests on ground state potential energy curves :cite:`Giner_2017`
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- Alternative definition of excitation amplitudes in multi-reference state-specific coupled cluster :cite:`Garniron_2017`
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- Hybrid stochastic-deterministic calculation of the second-order perturbative contribution of multireference perturbation theory :cite:`Garniron_2017.2`
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- Orthogonal Valence Bond Hamiltonians incorporating dynamical correlation effects :cite:`Giner_2017.2`
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- A simple approach to the state-specific {MR}-{CC} using the intermediate Hamiltonian formalism :cite:`Giner_2016`
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- Communication: Toward an improved control of the fixed-node error in quantum Monte Carlo: The case of the water molecule :cite:`Caffarel_2016`
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- Using CIPSI Nodes in Diffusion Monte Carlo :cite:`Caffarel_2016.2`
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- Fixed-node diffusion Monte Carlo potential energy curve of the fluorine molecule F2 using selected configuration interaction trial wavefunctions :cite:`Giner_2015`
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- Accurate nonrelativistic ground-state energies of 3d transition metal atoms :cite:`Scemama_2014`
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- 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 :cite:`Caffarel_2014`
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- Using perturbatively selected configuration interaction in quantum Monte Carlo calculations :cite:`Giner_2013`
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- An efficient implementation of Slater-Condon rules :cite:`Scemama2013Nov`
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@ -16,12 +16,11 @@ Quantum Package
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:caption: Contents:
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:caption: Contents:
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intro
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intro
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applications
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interfaces
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interfaces
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benchmarks
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benchmarks
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installation
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installation
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programming
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programming
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references
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research
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license
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license
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@ -43,14 +43,15 @@ Applications
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Multiple programs were developed with the |qp|, such as:
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Multiple programs were developed with the |qp|, such as:
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- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI)
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- Selected Full-CI + Epstein-Nesbet PT2 (CIPSI) :cite:`Caffarel_2016,Caffarel_2016.2,Loos_2018,Scemama_2018,Dash_2018`
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- Hybrid stochastic/deterministic MR-PT2
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- Hybrid stochastic/deterministic MR-PT2 :cite:`Garniron_2017.2,Loos_2018`
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- CIS, CISD, MP2
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- CIS, CISD, MP2
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- Selected CISD
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- Selected CISD
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- Jeziorsky-Monkhorst MR-PT2
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- Jeziorsky-Monkhorst MR-PT2 :cite:`Giner_2017`
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- Selected CAS+SD
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- Selected CAS+SD
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- Selected difference-dedicated CI (DD-CI)
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- Selected difference-dedicated CI (DD-CI)
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- Multi-Reference Coupled Cluster (MR-CCSD)
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- Multi-Reference Coupled Cluster (MR-CCSD) :cite:`Giner_2016,Garniron_2017`
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- Shifted-Bk with CIPSI :cite:`Garniron_2018`
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- CIPSI with range-separated DFT
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- CIPSI with range-separated DFT
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All these programs can generate ground and excited states, and spin pure wave functions
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All these programs can generate ground and excited states, and spin pure wave functions
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References
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^^^^^^^^^^^
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.. rubric:: References
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.. bibliography:: refs.bib
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:style: unsrt
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@ -1,13 +1,3 @@
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@article{Scemama2013Nov,
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author = {Scemama, Anthony and Giner, Emmanuel},
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title = {{An efficient implementation of Slater-Condon rules}},
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journal = {arXiv},
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year = {2013},
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month = {Nov},
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eprint = {1311.6244},
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url = {https://arxiv.org/abs/1311.6244}
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}
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@article{Loos_2018,
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@article{Loos_2018,
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doi = {10.1021/acs.jctc.8b00406},
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doi = {10.1021/acs.jctc.8b00406},
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url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
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url = {https://doi.org/10.1021%2Facs.jctc.8b00406},
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@ -214,3 +204,13 @@
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journal = {Canadian Journal of Chemistry}
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journal = {Canadian Journal of Chemistry}
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}
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}
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@article{Scemama2013Nov,
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author = {Scemama, Anthony and Giner, Emmanuel},
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title = {{An efficient implementation of Slater-Condon rules}},
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journal = {arXiv},
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year = {2013},
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month = {Nov},
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eprint = {1311.6244},
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url = {https://arxiv.org/abs/1311.6244}
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}
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