PyCDFT : A Python package for constrained density functional theory

He Ma, Wennie Wang, Siyoung Kim, Man-Hin Cheng, Marco Govoni, Giulia Galli. PyCDFT : A Python package for constrained density functional theory. Journal of Computational Chemistry, 41(20):1859-1867, 2020. [doi]

Abstract

Abstract is missing.