Improving the efficiency and convergence of geometry optimization with the polarizable continuum model: new energy gradients and molecular surface tessellation |
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Authors: | Li Hui Jensen Jan H |
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Institution: | Department of Chemistry, University of Iowa, Iowa City, Iowa 52242, USA. |
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Abstract: | New equations are derived and implemented for efficient and accurate computation of solvation energy derivatives for the conductor-like polarizable continuum model (C-PCM) and the isotropic integral equation formalism polarizable continuum model (IEF-PCM). Two new molecular surface tessellation procedures GEPOL-RT and GEPOL-AS that generate near continuous potential energy surfaces are proposed for PCM geometry optimization. The combined use of these new techniques leads to efficient and convergent geometry optimizations with the PCMs. |
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Keywords: | geometry optimization polarizable continuum model molecular surface tessellation |
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