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Recent developments in the PySCF program package.
Sun Q, Zhang X, Banerjee S, Bao P, Barbry M, Blunt NS, Bogdanov NA, Booth GH, Chen J, Cui ZH, Eriksen JJ, Gao Y, Guo S, Hermann J, Hermes MR, Koh K, Koval P, Lehtola S, Li Z, Liu J, Mardirossian N, McClain JD, Motta M, Mussard B, Pham HQ, Pulkin A, Purwanto W, Robinson PJ, Ronca E, Sayfutyarova ER, Scheurer M, Schurkus HF, Smith JET, Sun C, Sun SN, Upadhyay S, Wagner LK, Wang X, White A, Whitfield JD, Williamson MJ, Wouters S, Yang J, Yu JM, Zhu T, Berkelbach TC, Sharma S, Sokolov AY, Chan GK. Sun Q, et al. Among authors: eriksen jj. J Chem Phys. 2020 Jul 14;153(2):024109. doi: 10.1063/5.0006074. J Chem Phys. 2020. PMID: 32668948
The Ground State Electronic Energy of Benzene.
Eriksen JJ, Anderson TA, Deustua JE, Ghanem K, Hait D, Hoffmann MR, Lee S, Levine DS, Magoulas I, Shen J, Tubman NM, Whaley KB, Xu E, Yao Y, Zhang N, Alavi A, Chan GK, Head-Gordon M, Liu W, Piecuch P, Sharma S, Ten-No SL, Umrigar CJ, Gauss J. Eriksen JJ, et al. J Phys Chem Lett. 2020 Oct 15;11(20):8922-8929. doi: 10.1021/acs.jpclett.0c02621. Epub 2020 Oct 6. J Phys Chem Lett. 2020. PMID: 33022176
Convergence of coupled cluster perturbation theory.
Eriksen JJ, Kristensen K, Matthews DA, Jørgensen P, Olsen J. Eriksen JJ, et al. J Chem Phys. 2016 Dec 14;145(22):224104. doi: 10.1063/1.4971294. J Chem Phys. 2016. PMID: 27984892
30 results