On the geometric dependence of the molecular dipole polarizability in water: A benchmark study of higher-order electron correlation, basis set incompleteness error, core electron effects, and zero-point vibrational contributions

Non-covalent interactions across organic and biological subsets of chemical space: Physics-based potentials parametrized from machine learning

(2018) Tristan Bereau et al.   JOURNAL OF CHEMICAL PHYSICS

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

(2018) Diptarka Hait et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems

(2018) Andrea Grisafi et al.   PHYSICAL REVIEW LETTERS

Geometry-dependent atomic multipole models for the water molecule

(2017) O. Loboda et al.   JOURNAL OF CHEMICAL PHYSICS

The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study

(2017) Alexander S Sharipov et al.   JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS

Geometry-dependent distributed polarizability models for the water molecule

(2016) Oleksandr Loboda et al.   JOURNAL OF CHEMICAL PHYSICS

Understanding the many-body expansion for large systems. II. Accuracy considerations

(2016) Ka Un Lao et al.   JOURNAL OF CHEMICAL PHYSICS

Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks

(2016) Kaushik D. Nanda et al.   JOURNAL OF CHEMICAL PHYSICS

ωB97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation

(2016) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

SCAN-based hybrid and double-hybrid density functionals from models without fitted parameters

(2016) Kerwin Hui et al.   JOURNAL OF CHEMICAL PHYSICS

Dipole and quadrupole polarizabilities of the water molecule as a function of geometry

(2016) Oleksandr Loboda et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Hydrogen-Bonding Polarizable Intermolecular Potential Model for Water

(2016) Hao Jiang et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Why Is MP2-Water “Cooler” and “Denser” than DFT-Water?

(2016) Soohaeng Yoo Willow et al.   Journal of Physical Chemistry Letters

MN15: A Kohn–Sham global-hybrid exchange–correlation density functional with broad accuracy for multi-reference and single-reference systems and noncovalent interactions

(2016) Haoyu S. Yu et al.   Chemical Science

Systematic comparison of DFT and CCSD dipole moments, polarizabilities and hyperpolarizabilities

(2015) Anagha S. Karne et al.   CHEMICAL PHYSICS LETTERS

Modelling Water: A Lifetime Enigma

(2015) John F. Ouyang et al.   CHIMIA

On the representation of many-body interactions in water

(2015) Gregory R. Medders et al.   JOURNAL OF CHEMICAL PHYSICS

How well do static electronic dipole polarizabilities from gas-phase experiments compare with density functional and MP2 computations?

(2015) Ajit J. Thakkar et al.   JOURNAL OF CHEMICAL PHYSICS

Mapping the genome of meta-generalized gradient approximation density functionals: The search for B97M-V

(2015) Narbe Mardirossian et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate Description of Intermolecular Interactions Involving Ions Using Symmetry-Adapted Perturbation Theory

(2015) Ka Un Lao et al.   Journal of Chemical Theory and Computation

Ab Initio Water Pair Potential with Flexible Monomers

(2015) Piotr Jankowski et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Numerical Study on the Partitioning of the Molecular Polarizability into Fluctuating Charge and Induced Atomic Dipole Contributions

(2015) Ye Mei et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Strongly Constrained and Appropriately Normed Semilocal Density Functional

(2015) Jianwei Sun et al.   PHYSICAL REVIEW LETTERS

Semilocal density functional obeying a strongly tightened bound for exchange

(2015) Jianwei Sun et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

mBEEF: An accurate semi-local Bayesian error estimation density functional

(2014) Jess Wellendorff et al.   JOURNAL OF CHEMICAL PHYSICS

Stereoelectronic, Vibrational, and Environmental Contributions to Polarizabilities of Large Molecular Systems: A Feasible Anharmonic Protocol

(2014) Franco Egidi et al.   Journal of Chemical Theory and Computation

Development of a “First-Principles” Water Potential with Flexible Monomers. III. Liquid Phase Properties

(2014) Gregory R. Medders et al.   Journal of Chemical Theory and Computation

Development of a “First Principles” Water Potential with Flexible Monomers. II: Trimer Potential Energy Surface, Third Virial Coefficient, and Small Clusters

(2014) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods

(2014) Ka Un Lao et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Advances in molecular quantum chemistry contained in the Q-Chem 4 program package

(2014) Yihan Shao et al.   MOLECULAR PHYSICS

Semilocal and hybrid meta-generalized gradient approximations based on the understanding of the kinetic-energy-density dependence

(2013) Jianwei Sun et al.   JOURNAL OF CHEMICAL PHYSICS

Development of a “First Principles” Water Potential with Flexible Monomers: Dimer Potential Energy Surface, VRT Spectrum, and Second Virial Coefficient

(2013) Volodymyr Babin et al.   Journal of Chemical Theory and Computation

Experimental static dipole–dipole polarizabilities of molecules

(2013) U. Hohm   JOURNAL OF MOLECULAR STRUCTURE

Polarisabilities and dispersion coefficients from the weighted exchange-hole model

(2013) A. Heßelmann   MOLECULAR PHYSICS

Computing vibrational spectra from ab initio molecular dynamics

(2013) Martin Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

(2013) Narbe Mardirossian et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Dalton quantum chemistry program system

(2013) Kestutis Aidas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations

(2012) Trygve Helgaker et al.   CHEMICAL REVIEWS

Ab initio potential and dipole moment surfaces for water. II. Local-monomer calculations of the infrared spectra of water clusters

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Flexible, ab initio potential, and dipole moment surfaces for water. I. Tests and applications for clusters up to the 22-mer

(2011) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Basis set convergence of the coupled-cluster correction, δMP2CCSD(T): Best practices for benchmarking non-covalent interactions and the attendant revision of the S22, NBC10, HBC6, and HSG databases

(2011) Michael S. Marshall et al.   JOURNAL OF CHEMICAL PHYSICS

A finite field method for calculating molecular polarizability tensors for arbitrary multipole rank

(2011) Dennis M. Elking et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

A Polarizable Water Model for Intramolecular and Intermolecular Vibrational Spectroscopies

(2011) Taisuke Hasegawa et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Improving the Accuracy of Hybrid Meta-GGA Density Functionals by Range Separation

(2011) Roberto Peverati et al.   Journal of Physical Chemistry Letters

Many-body calculations of molecular electric polarizabilities in asymptotically complete basis sets

(2011) Ruben Monten et al.   MOLECULAR PHYSICS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Performance of W4 theory for spectroscopic constants and electrical properties of small molecules

(2010) Amir Karton et al.   JOURNAL OF CHEMICAL PHYSICS

Nonlocal van der Waals density functional: The simpler the better

(2010) Oleg A. Vydrov et al.   JOURNAL OF CHEMICAL PHYSICS

XCC2—a new coupled cluster model for the second-order polarization propagator

(2010) Tatiana Korona   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2009) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

Dispersion-corrected Mo̸ller–Plesset second-order perturbation theory

(2009) Alexandre Tkatchenko et al.   JOURNAL OF CHEMICAL PHYSICS

An Assessment of Theoretical Methods for Nonbonded Interactions: Comparison to Complete Basis Set Limit Coupled-Cluster Potential Energy Curves for the Benzene Dimer, the Methane Dimer, Benzene−Methane, and Benzene−H2S†

(2009) C. David Sherrill et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Coupled-cluster dynamic polarizabilities including triple excitations

(2008) Jeff R. Hammond et al.   JOURNAL OF CHEMICAL PHYSICS

The vibrational proton potential in bulk liquid water and ice

(2008) C. J. Burnham et al.   JOURNAL OF CHEMICAL PHYSICS

Polarizable interaction potential for water from coupled cluster calculations. I. Analysis of dimer potential energy surface

(2008) Robert Bukowski et al.   JOURNAL OF CHEMICAL PHYSICS

Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water

(2008) George S. Fanourgakis et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical study of molecular properties of low-lying electronic excited states of H2O and H2S

(2008) Jana Páleníková et al.   MOLECULAR PHYSICS

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Complete basis set limit ofAb initio binding energies and geometrical parameters for various typical types of complexes

(2007) Seung Kyu Min et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY