Simone Koßmann

Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory

Dipayan Datta, Simone Koßmann, Frank Neese (2016). Analytic energy derivatives for the calculation of the first-order molecular properties using the domain-based local pair-natural orbital coupled-cluster theory. The Journal of Chemical Physics, 145(11), DOI: 10.1063/1.4962369.