Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: New energy gradients and molecular surface tessellation
作者： Hui Li , Jan H. Jensen
DOI: 10.1002/JCC.20072
关键词: Energy minimization 、 Computation 、 Polarizable continuum model 、 Mathematics 、 Solvation 、 Isotropy 、 New energy 、 Integral equation 、 Classical mechanics 、 Potential energy 、 Statistical physics
摘要: … , no convergence, or convergence to higher energetic … discrete, due to the finite boundary element approximation used to … VTN gradients deliver much faster convergence than the fixed-…
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