Proper Gaussian basis sets for density functional studies of water dimers and trimers (original) (raw)

Journal of Chemical Physics, 2008

On the accuracy of density-functional theory exchange-correlation functionals for H bonds in small water clusters: Benchmarks approaching the complete basis set limit

Journal of Chemical Physics, 2007

Evaluation of B3LYP, X3LYP, and M06-Class Density Functionals for Predicting the Binding Energies of Neutral, Protonated, and Deprotonated Water Clusters

William Goddard, Adri van Duin

Journal of Chemical Theory and Computation, 2009

Assessment of the performance of common density functional methods for describing the interaction energies of (H2O)6 clusters

Kenneth D. Jordan

The Journal of Chemical Physics, 2010

Calculation of electronic affinity and vertical detachment energy of the water dimer complex using the density functional theory

C. Desfrancois

The Journal of Chemical Physics, 1998

A Molecular Density Functional Theory of Water

2016

Water Cluster Anions Studied by the Long-Range Corrected Density Functional Theory

Yukio Kawashima

The Journal of Physical Chemistry A, 2008

Molecular Density Functional Theory of Water

Daniel Borgis, Rodolphe Vuilleumier

The Journal of Physical Chemistry Letters, 2013

Small Clusters of Water Molecules Using Density Functional Theory

Dario Estrin

The Journal of Physical Chemistry, 1996

Accurate Energies and Structures for Large Water Clusters Using the X3LYP Hybrid Density Functional

William Goddard

The Journal of Physical Chemistry A, 2004

The Water Dimer: Post-Hartree-Fock and Density Functional Calculations on the Potential Energy Surface

Oscar Ventura

1997

Density-functional theory exchange-correlation functionals for hydrogen bonds in water

Structures of small water clusters using gradient-corrected density functional theory

Kari Laasonen

Chemical Physics Letters, 1993

Note on the choice of basis set in density functional theory calculations for electronic structures of molecules (test on the atoms from the first three rows of the periodic table (2 ⩽ N ⩽ Z ⩽ 18), water, ammonia and pyrrole)

Sándor Kristyán

Chemical Physics Letters, 1995

Coupled cluster benchmarks of water monomers and dimers extracted from density-functional theory liquid water: The importance of monomer deformations

Journal of Chemical Physics, 2009

A systematic ab initio study of the water dimer in hierarchies of basis sets and correlation models

Trygve Helgaker

Theoretical Chemistry …, 1997

A Density Functional Theory for Studying Ionization Processes in Water Clusters

Roi Baer

The Journal of Physical Chemistry A, 2011

Computational study of water and ammonia dimers with density functional theory methods

Branko Jursic

Journal of Molecular Structure: THEOCHEM, 1998

Study of the water–methanol dimer with gaussian and complete basis set ab initio, and density functional theory methods

Branko Jursic

Journal of Molecular Structure: THEOCHEM, 1999

Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water−Air Interface

Mayank Dodia

The Journal of Physical Chemistry Letters

Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals

N. Govind, Jeff Hammond

The Journal of Chemical Physics, 2009

An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

William Goddard

The Journal of Chemical Physics, 2005

Density functionals for noncovalent interaction energies of biological importance

Donald Truhlar

Journal of Chemical Theory and …, 2007

Self-interaction error overbinds water clusters but cancels in structural energy differences

sharmin akter

Proceedings of the National Academy of Sciences, 2020

Interaction energies in hydrogen-bonded systems: A testing ground for subsystem formulation of density-functional theory

Ruslan Kevorkyants

The Journal of Chemical Physics, 2006

Molecular Density Functional Theory for water with liquid-gas coexistence and correct pressure

Accurate Hydrogen Bond Energies within the Density Functional Tight Binding Method

Adriel Garcia

The Journal of Physical Chemistry A, 2015

Molecular density functional theory of water describing hydrophobicity at short and long length scales

The Journal of Chemical Physics, 2013

SM6: A Density Functional Theory Continuum Solvation Model for Calculating Aqueous Solvation Free Energies of Neutrals, Ions, and Solute−Water Clusters

Donald Truhlar

Journal of Chemical Theory and Computation, 2005

The enthalpy of the O–H bond homolytic dissociation: Basis-set extrapolated density functional theory and coupled cluster calculations

Sylvio Canuto

Chemical Physics Letters, 2005

Bridge functional for the molecular density functional theory with consistent pressure and surface tension and its importance for solvation in water

arXiv: Chemical Physics, 2017

Assessment of Density Functional Approximations for the Hemibonded Structure of the Water Dimer Radical Cation

Jeng-Da Chai