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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: jensen hja. J Chem Phys. 2020 May 29;152(20):204104. doi: 10.1063/5.0004844. J Chem Phys. 2020. PMID: 32486677
Multiconfigurational SCF and Short-Range DFT Combined with Polarizable Density Embedding: Comparison of Linear-Response and State-Specific Solvatochromic Shifts of Acrolein and Para-nitrophenolate in Water.
Van den Heuvel W, Reinholdt P, Jensen HJA, Kongsted J. Van den Heuvel W, et al. Among authors: jensen hja. J Chem Theory Comput. 2022 Oct 11;18(10):6231-6239. doi: 10.1021/acs.jctc.2c00739. Epub 2022 Sep 21. J Chem Theory Comput. 2022. PMID: 36131620
46 results