Analytical gradients for projection-based wavefunction-in-DFT embedding
Lee, Sebastian J. R., Ding, Feizhi, Manby, Frederick R., Miller, Thomas F.Volume:
151
Language:
english
Journal:
The Journal of Chemical Physics
DOI:
10.1063/1.5109882
Date:
August, 2019
File:
PDF, 2.77 MB
english, 2019