Analytical derivatives for molecular solutes. I. Hartree–Fock energy first derivatives with respect to external parameters in the polarizable continuum model
Author:
Publisher
AIP Publishing
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://aip.scitation.org/doi/pdf/10.1063/1.466842
Reference28 articles.
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4. Nonequilibrium solvation: An ab initio quantum‐mechanical method in the continuum cavity model approximation
5. Molecular reactivity in solution. Modelling of the effects of the solvent and of its stochastic fluctuation on an SN2 reaction
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