What question did this study set out to answer?

Develop an accurate dielectric screening algorithm that yields explicit expressions for screening energy and analytic gradients to enable efficient geometry optimization of solvated molecules.

January 1, 1993Journal of the Chemical Society Perkin Transactions 2

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

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Authors

AKAndreas KlamtUniversity of Regensburg GSGerrit SchüürmannUniversity of Pisa

Discussion

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Overview

Methodological study demonstrates explicit dielectric screening energy and gradient calculations for solvated molecules, indicating feasible continuum geometry optimization.

Key Points

Develop an accurate dielectric screening algorithm that yields explicit expressions for screening energy and analytic gradients to enable efficient geometry optimization of solvated molecules.
Formulated screening energy and analytic gradient expressions with respect to solute coordinates by extending electrostatics from conductors to dielectric media.
Integrated the screening algorithm into the semiempirical quantum chemistry package MOPAC for use with molecular mechanics and molecular orbital calculations.
Achieved practical solute geometry optimization within a realistic dielectric continuum model for the first time.
Demonstrated versatile computational performance across both semiempirical molecular orbital theory and molecular mechanics implementations.

Cite This Study

Klamt et al. (1993) studied this question.

synapsesocial.com/papers/69d7f43f3eff0c9dfaae2ca2 https://doi.org/10.1039/p29930000799

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January 1, 1993Journal of the Chemical Society Perkin Transactions 2

COSMO: a new approach to dielectric screening in solvents with explicit expressions for the screening energy and its gradient

View Full Paper

Ask AI

Bookmark

Authors

AKAndreas KlamtUniversity of Regensburg GSGerrit SchüürmannUniversity of Pisa

Discussion

Member takes

Overview

Methodological study demonstrates explicit dielectric screening energy and gradient calculations for solvated molecules, indicating feasible continuum geometry optimization.

Key Points

Develop an accurate dielectric screening algorithm that yields explicit expressions for screening energy and analytic gradients to enable efficient geometry optimization of solvated molecules.
Formulated screening energy and analytic gradient expressions with respect to solute coordinates by extending electrostatics from conductors to dielectric media.
Integrated the screening algorithm into the semiempirical quantum chemistry package MOPAC for use with molecular mechanics and molecular orbital calculations.
Achieved practical solute geometry optimization within a realistic dielectric continuum model for the first time.
Demonstrated versatile computational performance across both semiempirical molecular orbital theory and molecular mechanics implementations.

Cite This Study

Klamt et al. (1993) studied this question.

synapsesocial.com/papers/69d7f43f3eff0c9dfaae2ca2 https://doi.org/10.1039/p29930000799

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