A Langevin continuum model for electrostatic polarization of solvent: calculations of solvation energies of ions and molecules

1999 ◽  
Vol 48 (7) ◽  
pp. 1219-1224
Author(s):  
V. B. Luzhkov
Keyword(s):  
Continuum Model ◽  
Solvation Energies ◽  
Electrostatic Polarization

scholarly journals Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

2018 ◽  
Author(s):  
Jimmy C. Kromann ◽  
Casper Steinmann ◽  
Jan Halborg Jensen
Keyword(s):  
Continuum Model ◽  
Solvation Energy ◽  
Solvation Model ◽  
Polar Solvents ◽  
Data Set ◽  
Solvation Energies ◽  
Polarized Continuum Model ◽  
Electronic Structure Methods ◽  
Aqueous Solvation ◽  
Model C

The PM6 implementation in the GAMESS program is extended to elements requiring d-integrals and interfaced with the conducter-like polarized continuum model (C-PCM) of solvation, in- cluding gradients. The accuracy of aqueous solvation energies computed using AM1, PM3, PM6, and DFTB and the SMD continuum solvation model is tested using the MNSOL data set. The errors in SMD solvation energies predicted using NDDO-based methods is considerably larger than when using DFT and HF, with RMSE values of 3.4-5.9 (neutrals) and 6-15 kcal/mol (ions) compared to 2.4 and ca 5 kcal/mol for HF/6-31G(d). For the NDDO-based methods the errors are especially large for cations and considerably higher than the corresponding COSMO results, which suggests that the NDDO/SMD results can be improved by re-parameterizing the SMD parameters focusing on ions. We found the best results are obtained by changing only the radii for hydrogen, carbon, oxygen, nitrogen, and sulfur and this leads to RMSE values for PM3 (neutrals: 2.8/ions: ca 5 kcal/mol), PM6 (4.7/ca 5 kcal/mol), and DFTB (3.9/ca 5 kcal/mol) that are more comparable to HF/6-31G(d) (2.4/ca 5 kcal/mol). Though the radii are optimized to reproduce aqueous solvation energies, they also lead more accurate predictions for other polar solvents such as DMSO, acetonitrile, and methanol, while the improvements for non-polar solvents are negligible.

scholarly journals Improving Solvation Energy Predictions Using The SMD Solvation Method and Semiempirical Electronic Structure Methods

2018 ◽  
Author(s):  
Jimmy C. Kromann ◽  
Casper Steinmann ◽  
Jan Halborg Jensen
Keyword(s):  
Continuum Model ◽  
Solvation Energy ◽  
Solvation Model ◽  
Polar Solvents ◽  
Data Set ◽  
Solvation Energies ◽  
Polarized Continuum Model ◽  
Electronic Structure Methods ◽  
Aqueous Solvation ◽  
Model C

The PM6 implementation in the GAMESS program is extended to elements requiring d-integrals and interfaced with the conducter-like polarized continuum model (C-PCM) of solvation, in- cluding gradients. The accuracy of aqueous solvation energies computed using AM1, PM3, PM6, and DFTB and the SMD continuum solvation model is tested using the MNSOL data set. The errors in SMD solvation energies predicted using NDDO-based methods is considerably larger than when using DFT and HF, with RMSE values of 3.4-5.9 (neutrals) and 6-15 kcal/mol (ions) compared to 2.4 and ca 5 kcal/mol for HF/6-31G(d). For the NDDO-based methods the errors are especially large for cations and considerably higher than the corresponding COSMO results, which suggests that the NDDO/SMD results can be improved by re-parameterizing the SMD parameters focusing on ions. We found the best results are obtained by changing only the radii for hydrogen, carbon, oxygen, nitrogen, and sulfur and this leads to RMSE values for PM3 (neutrals: 2.8/ions: ca 5 kcal/mol), PM6 (4.7/ca 5 kcal/mol), and DFTB (3.9/ca 5 kcal/mol) that are more comparable to HF/6-31G(d) (2.4/ca 5 kcal/mol). Though the radii are optimized to reproduce aqueous solvation energies, they also lead more accurate predictions for other polar solvents such as DMSO, acetonitrile, and methanol, while the improvements for non-polar solvents are negligible.

A Continuum Model of Solvation Energies Including Electrostatic, Dispersion, and Cavity Contributions

2013 ◽  
Vol 117 (32) ◽  
pp. 9421-9429 ◽  
Author(s):  
Timothy T. Duignan ◽  
Drew F. Parsons ◽  
Barry W. Ninham
Keyword(s):  
Continuum Model ◽  
Solvation Energies ◽  
Electrostatic Dispersion
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