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The HANDE-QMC Project: Open-Source Stochastic Quantum Chemistry from the Ground State Up.
Spencer JS, Blunt NS, Choi S, Etrych J, Filip MA, Foulkes WMC, Franklin RST, Handley WJ, Malone FD, Neufeld VA, Di Remigio R, Rogers TW, Scott CJC, Shepherd JJ, Vigor WA, Weston J, Xu R, Thom AJW. Spencer JS, et al. Among authors: di remigio r. J Chem Theory Comput. 2019 Mar 12;15(3):1728-1742. doi: 10.1021/acs.jctc.8b01217. Epub 2019 Feb 18. J Chem Theory Comput. 2019. PMID: 30681844 Free article.
Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability.
Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD. Parrish RM, et al. Among authors: di remigio r. J Chem Theory Comput. 2017 Jul 11;13(7):3185-3197. doi: 10.1021/acs.jctc.7b00174. Epub 2017 Jun 6. J Chem Theory Comput. 2017. PMID: 28489372 Free PMC article.
The DIRAC code for relativistic molecular calculations.
Saue T, Bast R, Gomes ASP, Jensen HJA, Visscher L, Aucar IA, Di Remigio R, Dyall KG, Eliav E, Fasshauer E, Fleig T, Halbert L, Hedegård ED, Helmich-Paris B, Iliaš M, Jacob CR, Knecht S, Laerdahl JK, Vidal ML, Nayak MK, Olejniczak M, Olsen JMH, Pernpointner M, Senjean B, Shee A, Sunaga A, van Stralen JNP. Saue T, et al. Among authors: di remigio r. J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844. J Chem Phys. 2020. PMID: 32486677
Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems.
Olsen JMH, Reine S, Vahtras O, Kjellgren E, Reinholdt P, Hjorth Dundas KO, Li X, Cukras J, Ringholm M, Hedegård ED, Di Remigio R, List NH, Faber R, Cabral Tenorio BN, Bast R, Pedersen TB, Rinkevicius Z, Sauer SPA, Mikkelsen KV, Kongsted J, Coriani S, Ruud K, Helgaker T, Jensen HJA, Norman P. Olsen JMH, et al. Among authors: di remigio r. J Chem Phys. 2020 Jun 7;152(21):214115. doi: 10.1063/1.5144298. J Chem Phys. 2020. PMID: 32505165
13 results