Keywords
Density functional theorySolvationBiconjugate gradient methodValence (chemistry)Implicit solvationConductorGravitational singularityCharge densityComputational chemistryChemistryComputer scienceStatistical physicsComputational physicsPhysicsMaterials scienceMoleculeQuantum mechanicsGradient descentNonlinear conjugate gradient method
Affiliated Institutions
Related Publications
Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model
A new implementation of the conductor-like screening solvation model (COSMO) in the GAUSSIAN94 package is presented. It allows Hartree−Fock (HF), density functional (DF) and pos...
Incorporation of solvent effects into density functional calculations of molecular energies and geometries
In this paper, we present the implementation of the ‘‘conductorlike screening model’’ (COSMO) into the density functional program DMol. The electronic structure and geometry of ...
The ab initio calculation of defect energetics in aluminium
A detailed study of the energetics and electronic structure of the vacancy point defect in bulk aluminium is presented. The calculations are based on a norm-conserving ab initio...
Direct Space Representation of the Metallic Bond
Periodic Hartree−Fock calculations have been performed on the bcc lattices of Li, Na, K, V, and on the fcc ones of Al, Ca, Sc, Cu in order to investigate the topological propert...
Quantum chemical analysis of the energy of proton transfer from phenol and chlorophenols to H2O in the gas phase and in aqueous solution
Proton transfer energies of phenol and 14 chlorophenols with H2O as a base are analyzed in the gas phase and in solution using quantum chemical methods at the semiempirical and ...
Publication Info
- Year
- 1999
- Type
- article
- Volume
- 101
- Issue
- 6
- Pages
- 396-408
- Citations
- 1116
- Access
- Closed
External Links
Social Impact
Altmetric
PlumX Metrics
Social media, news, blog, policy document mentions
Citation Metrics
1116
OpenAlex
Cite This
Cory C. Pye,
Tom Ziegler
(1999).
An implementation of the conductor-like screening model of solvation within the Amsterdam density functional package.
Theoretical Chemistry Accounts
, 101
(6)
, 396-408.
https://doi.org/10.1007/s002140050457
Identifiers
- DOI
- 10.1007/s002140050457