Full Breit Hamiltonian in the Multiwavelets Framework von Tantardini, Christian, Di Remigio Eikås, Roberto, Bjørgve, Magnar, Jensen, Stig Rune, Frediani, Luca

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Cavity-Free Continuum Solvation: Implementation and Parametrization in a Multiwavelet Framework von Gerez S, Gabriel A., Di Remigio Eikås, Roberto, Jensen, Stig Rune, Bjørgve, Magnar, Frediani, Luca

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The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up von Spencer, James S, Blunt, Nick S, Choi, Seonghoon, Etrych, Jiří, Filip, Maria-Andreea, Foulkes, W. M. C, Franklin, Ruth S. T, Handley, Will J, Malone, Fionn D, Neufeld, Verena A, Di Remigio, Roberto, Rogers, Thomas W, Scott, Charles J. C, Shepherd, James J, Vigor, William A, Weston, Joseph, Xu, RuQing, Thom, Alex J. W

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VAMPyR—A high-level Python library for mathematical operations in a multiwavelet representation von Bjørgve, Magnar, Tantardini, Christian, Jensen, Stig Rune, Gerez S., Gabriel A., Wind, Peter, Di Remigio Eikås, Roberto, Dinvay, Evgueni, Frediani, Luca

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A polarizable continuum model for molecules at spherical diffuse interfaces von Di Remigio, Roberto, Mozgawa, Krzysztof, Cao, Hui, Weijo, Ville, Frediani, Luca

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CMake Cookbook: Building, Testing, and Packaging Modular Software with Modern CMake von Bast, Radovan, Di Remigio, Roberto

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PSI4 1.4: Open-source software for high-throughput quantum chemistry von Smith, Daniel G. A., Burns, Lori A., Simmonett, Andrew C., Parrish, Robert M., Schieber, Matthew C., Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M., Lehtola, Susi, Misiewicz, Jonathon P., Scheurer, Maximilian, Shaw, Robert A., Schriber, Jeffrey B., Xie, Yi, Glick, Zachary L., Sirianni, Dominic A., O’Brien, Joseph Senan, Waldrop, Jonathan M., Kumar, Ashutosh, Hohenstein, Edward G., Pritchard, Benjamin P., Brooks, Bernard R., Schaefer, Henry F., Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

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The DIRAC code for relativistic molecular calculations von Saue, Trond, Bast, Radovan, Gomes, André Severo Pereira, Jensen, Hans Jørgen Aa, Visscher, Lucas, Aucar, Ignacio Agustín, Di Remigio, Roberto, Dyall, Kenneth G., Eliav, Ephraim, Fasshauer, Elke, Fleig, Timo, Halbert, Loïc, Hedegård, Erik Donovan, Helmich-Paris, Benjamin, Iliaš, Miroslav, Jacob, Christoph R., Knecht, Stefan, Laerdahl, Jon K., Vidal, Marta L., Nayak, Malaya K., Olejniczak, Małgorzata, Olsen, Jógvan Magnus Haugaard, Pernpointner, Markus, Senjean, Bruno, Shee, Avijit, Sunaga, Ayaki, van Stralen, Joost N. P.

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Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability von Parrish, Robert M, Burns, Lori A, Smith, Daniel G. A, Simmonett, Andrew C, DePrince, A. Eugene, Hohenstein, Edward G, Bozkaya, Uğur, Sokolov, Alexander Yu, Di Remigio, Roberto, Richard, Ryan M, Gonthier, Jérôme F, James, Andrew M, McAlexander, Harley R, Kumar, Ashutosh, Saitow, Masaaki, Wang, Xiao, Pritchard, Benjamin P, Verma, Prakash, Schaefer, Henry F, Patkowski, Konrad, King, Rollin A, Valeev, Edward F, Evangelista, Francesco A, Turney, Justin M, Crawford, T. Daniel, Sherrill, C. David

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MRChem Multiresolution Analysis Code for Molecular Electronic Structure Calculations: Performance and Scaling Properties von Wind, Peter, Bjørgve, Magnar, Brakestad, Anders, Gerez S., Gabriel A., Jensen, Stig Rune, Eikås, Roberto Di Remigio, Frediani, Luca

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Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems von Olsen, Jógvan Magnus Haugaard, Reine, Simen, Vahtras, Olav, Kjellgren, Erik, Reinholdt, Peter, Hjorth Dundas, Karen Oda, Li, Xin, Cukras, Janusz, Ringholm, Magnus, Hedegård, Erik D., Di Remigio, Roberto, List, Nanna H., Faber, Rasmus, Cabral Tenorio, Bruno Nunes, Bast, Radovan, Pedersen, Thomas Bondo, Rinkevicius, Zilvinas, Sauer, Stephan P. A., Mikkelsen, Kurt V., Kongsted, Jacob, Coriani, Sonia, Ruud, Kenneth, Helgaker, Trygve, Jensen, Hans Jørgen Aa, Norman, Patrick

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PCMSolver: An open‐source library for solvation modeling von Di Remigio, Roberto, Steindal, Arnfinn Hykkerud, Mozgawa, Krzysztof, Weijo, Ville, Cao, Hui, Frediani, Luca

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Four-Component Relativistic Calculations in Solution with the Polarizable Continuum Model of Solvation: Theory, Implementation, and Application to the Group 16 Dihydrides H2X (X =... von Di Remigio, Roberto, Bast, Radovan, Frediani, Luca, Saue, Trond

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Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs von Smith, Daniel G. A., Lolinco, Annabelle T., Glick, Zachary L., Lee, Jiyoung, Alenaizan, Asem, Barnes, Taylor A., Borca, Carlos H., Di Remigio, Roberto, Dotson, David L., Ehlert, Sebastian, Heide, Alexander G., Herbst, Michael F., Hermann, Jan, Hicks, Colton B., Horton, Joshua T., Hurtado, Adrian G., Kraus, Peter, Kruse, Holger, Lee, Sebastian J. R., Misiewicz, Jonathon P., Naden, Levi N., Ramezanghorbani, Farhad, Scheurer, Maximilian, Schriber, Jeffrey B., Simmonett, Andrew C., Steinmetzer, Johannes, Wagner, Jeffrey R., Ward, Logan, Welborn, Matthew, Altarawy, Doaa, Anwar, Jamshed, Chodera, John D., Dreuw, Andreas, Kulik, Heather J., Liu, Fang, Martínez, Todd J., Matthews, Devin A., Schaefer, Henry F., Šponer, Jiří, Turney, Justin M., Wang, Lee-Ping, De Silva, Nuwan, King, Rollin A., Stanton, John F., Gordon, Mark S., Windus, Theresa L., Sherrill, C. David, Burns, Lori A.

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Reduced‐scaling coupled cluster response theory: Challenges and opportunities von Crawford, T. Daniel, Kumar, Ashutosh, Bazanté, Alexandre P., Di Remigio, Roberto

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Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shifts von Di Remigio, Roberto, Repisky, Michal, Komorovsky, Stanislav, Hrobárik, Peter, Frediani, Luca, Ruud, Kenneth

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P SI4 1.4: Open-source software for high-throughput quantum chemistry von Smith, Daniel G. A., Burns, Lori A., Simmonett, Andrew C., Parrish, Robert M., Schieber, Matthew C., Galvelis, Raimondas, Kraus, Peter, Kruse, Holger, Di Remigio, Roberto, Alenaizan, Asem, James, Andrew M., Lehtola, Susi, Misiewicz, Jonathon P., Scheurer, Maximilian, Shaw, Robert A., Schriber, Jeffrey B., Xie, Yi, Glick, Zachary L., Sirianni, Dominic A., O’Brien, Joseph Senan, Waldrop, Jonathan M., Kumar, Ashutosh, Hohenstein, Edward G., Pritchard, Benjamin P., Brooks, Bernard R., Schaefer, Henry F., Sokolov, Alexander Yu, Patkowski, Konrad, DePrince, A. Eugene, Bozkaya, Uğur, King, Rollin A., Evangelista, Francesco A., Turney, Justin M., Crawford, T. Daniel, Sherrill, C. David

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Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions von Di Remigio, Roberto, Giovannini, Tommaso, Ambrosetti, Matteo, Cappelli, Chiara, Frediani, Luca

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Combining frozen‐density embedding with the conductor‐like screening model using Lagrangian techniques for response properties von Schieschke, Nils, Di Remigio, Roberto, Frediani, Luca, Heuser, Johannes, Höfener, Sebastian

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Diagrammatic Coupled Cluster Monte Carlo von Scott, Charles J. C, Di Remigio, Roberto, Crawford, T. Daniel, Thom, Alex J. W

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