CheMPS2

A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

Documentation |  http://sebwouters.github.io/CheMPS2/index.html 

Git repository |  https://github.com/SebWouters/CheMPS2 

How to cite | [1] S. Wouters, W. Poelmans, P. W. Ayers and D. Van Neck. CheMPS2: a free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry. Computer Physics Communications, 185 (6), pp. 1501-1514 (2014).  https://doi.org/10.1016/j.cpc.2014.01.019 [2] S. Wouters and D. Van Neck. The density matrix renormalization group for ab initio quantum chemistry. European Physical Journal D, 68 (9), 272 (2014). https://doi.org/10.1140/epjd/e2014-50500-1 [3] S. Wouters, T. Bogaerts, P. Van Der Voort, V. Van Speybroeck and D.Van Neck. Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen). Journal of Chemical Physics 140 (24), 241103 (2014). https://doi.org/10.1063/1.4885815 [4] S. Wouters, V. Van Speybroeck and D. Van Neck. DMRG-CASPT2 study of the longitudinal static second hyperpolarizability of all-trans polyenes. Journal of Chemical Physics 145 (5), 054120 (2016). https://doi.org/10.1063/1.4959817