Computational Methods in Organometallic Catalysis - Yu Lan

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Werner, H.‐J., Knowles, P.J., Knizia, G. et al. (2012). Molpro: a general‐purpose quantum chemistry program package. Wiley Interdisciplinary Reviews: Computational Molecular Science 2: 242–253.

      101 101 Aquilante, F., Autschbach, J., Carlson, R.K. et al. (2016). MOLCAS 8: new capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry 37: 506–541.

      102 102 Shao, Y., Gan, Z., and Epifanovsky, E. (2015). Advances in molecular quantum chemistry contained in the Q‐Chem 4 program package. Molecular Physics 113: 184–215.

      103 103 Valiev, M., Bylaska, E.J., and Govind, N. (2010). NWChem: a comprehensive and scalable open‐source solution for large scale molecular simulations. Computer Physics Communications 181: 1477.

      104 104 Dam, H.J.J., Jong, W.A., and Bylaska, E. (2011). NWChem: scalable parallel computational chemistry. Wiley Interdisciplinary Reviews: Computational Molecular Science 1: 888–894.

      105 105 Balasubramani, S.G., Chen, G.P., and Coriani, S. (2020). TURBOMOLE: modular program suite for ab initio quantum‐chemical and condensed‐matter simulations. Journal of Chemical Physics 152: 184107.

      106 106 Ma, Q. and Werner, H.‐J. (2018). Explicitly correlated local coupled‐cluster methods using pair natural orbitals. Wiley Interdisciplinary Reviews: Computational Molecular Science 8: e1371.

      107 107 Aquilante, F., Pedersen, T.B., and Veryazov, V. (2012). MOLCAS – a software for multiconfigurational quantum chemistry calculations. Wiley Interdisciplinary Reviews: Computational Molecular Science 3: 143–149.

      108 108 Sun, Q., Berkelbash, T.C., and Blunt, N.S. (2018). PYSCF: the Python‐based simulations of chemistry framework. Wiley Interdisciplinary Reviews: Computational Molecular Science 8: e1340.

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