Quantum mechanical geometry optimization in solution using a finite element continuum electrostatics method

摘要: We present a new algorithm for performing ab initio solution phase geometry optimizations. The procedure is based on the self consistent‐reaction‐field method developed in our laboratory which combines electronic structure calculations with finite element formulation of continuum electrostatics problem. A gradient total free energy obtained by combining different contributions from classical polarization and derivatives quantum mechanical energy. used obtaining exact linear algebra relations Green function formalism due to Handy Schaefer. Both gradients are validated comparison differences. result applications number small organic compounds discussed. Comparisons between predicted location depth various minima Ramachandran map alanine dipeptide thos...