On analytical derivatives for geometry optimization in the polarizable continuum model
نویسندگان
چکیده
منابع مشابه
Geometry optimization of molecular structures in solution by the polarizable continuum model
A new implementation of analytical gradients for the polarizable continuum model is presented, which allows Hartree-Fock and density functional calculations taking into account both electrostatic and nonelectrostatic contributions to energies and gradients for closed and open shell systems. Simplified procedures neglecting the derivatives of the cavity surface andror using single spheres for XH...
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ژورنال
عنوان ژورنال: Journal of Mathematical Chemistry
سال: 2011
ISSN: 0259-9791,1572-8897
DOI: 10.1007/s10910-011-9865-9