Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level

Autor:	Volker Jonas, Kim K. Baldridge
Rok vydání:	2000
Předmět:	Electronic correlation Chemistry Implicit solvation Solvation General Physics and Astronomy Charge density Quantum chemistry Atomic orbital Physics::Atomic and Molecular Clusters GAMESS Surface charge Physics::Chemical Physics Physical and Theoretical Chemistry Atomic physics
Zdroj:	The Journal of Chemical Physics. 113:7511-7518
ISSN:	1089-7690 0021-9606
DOI:	10.1063/1.1313789
Popis:	A modified conductorlike screening continuum solvation model, implemented in the quantum chemistry program GAMESS, has been extended to second order perturbation theory (MP2). Two possible schemes have been considered: (a) the calculation of the MP2 energy using the solvated Hartree–Fock (HF) orbitals, and (b) the implementation of a double-iterative procedure where the HF density is updated with respect to the MP2 surface charges. The influence of the self-consistency of the surface charge distribution with respect to the MP2 density has been analyzed for a small dataset of 21 neutral molecules and 13 ions. In addition, the details of the distribution of surface charge density (σ profiles) and the effects of electron correlation on the accuracy of such distributions is analyzed in terms of the overall concept of deviation of continuum models from dielectric theory, leading to insights into higher order models.
Databáze:	OpenAIRE
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