Analytical gradients for projection-based wavefunction-in-DFT embedding

Projection-Based Wavefunction-in-DFT Embedding

(2019) Sebastian J. R. Lee et al.   ACCOUNTS OF CHEMICAL RESEARCH

Projection-Based Correlated Wave Function in Density Functional Theory Embedding for Periodic Systems

(2018) Dhabih V. Chulhai et al.   Journal of Chemical Theory and Computation

Explicitly correlated local coupled-cluster methods using pair natural orbitals

(2018) Qianli Ma et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Pendant Hydrogen-Bond Donors in Cobalt Catalysts Independently Enhance CO2 Reduction

(2018) Alon Chapovetsky et al.   ACS Central Science

Multiscale analysis of enantioselectivity in enzyme-catalysed ‘lethal synthesis’ using projector-based embedding

(2018) Xinglong Zhang et al.   Royal Society Open Science

Excitation energies of embedded open-shell systems: Unrestricted frozen-density-embedding time-dependent density-functional theory

(2018) Michael Böckers et al.   JOURNAL OF CHEMICAL PHYSICS

Analytical Nuclear Excited-State Gradients for the Second-Order Approximate Coupled-Cluster Singles and Doubles (CC2) Method Employing Uncoupled Frozen-Density Embedding

(2018) Johannes Heuser et al.   Journal of Chemical Theory and Computation

Geometry optimizations with the incremental molecular fragmentation method

(2018) Oinam Romesh Meitei et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Predictive kinetics for the thermal decomposition of RDX

(2018) Xi Chen et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Even-handed subsystem selection in projection-based embedding

(2018) Matthew Welborn et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum system partitioning at the single-particle level

(2018) Adrian H. Mühlbach et al.   JOURNAL OF CHEMICAL PHYSICS

Geometry Optimizations in a Subsystem Density Functional Theory Formalism: A Benchmark Study

(2018) Kevin Klahr et al.   Journal of Chemical Theory and Computation

Embedding for bulk systems using localized atomic orbitals

(2017) F. Libisch et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the coupled-cluster singles and doubles with perturbative triples method with the density-fitting approximation

(2017) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Correcting density-driven errors in projection-based embedding

(2017) Robert C. R. Pennifold et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD)

(2017) Max Schwilk et al.   Journal of Chemical Theory and Computation

Analytical nuclear excited-state gradients for the Tamm-Dancoff approximation using uncoupled frozen-density embedding

(2017) Johannes Heuser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Intramolecular interactions in sterically crowded hydrocarbon molecules

(2017) Oinam Romesh Meitei et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Pushing the Limits of EOM-CCSD with Projector-Based Embedding for Excitation Energies

(2017) Simon J. Bennie et al.   Journal of Physical Chemistry Letters

Intrinsic Bond Energies from a Bonds-in-Molecules Neural Network

(2017) Kun Yao et al.   Journal of Physical Chemistry Letters

The atomic simulation environment—a Python library for working with atoms

(2017) Ask Hjorth Larsen et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Photophysical properties and the NO photorelease mechanism of a ruthenium nitrosyl model complex investigated using the CASSCF-in-DFT embedding approach

(2017) Ana P. de Lima Batista et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Software update: the ORCA program system, version 4.0

(2017) Frank Neese   Wiley Interdisciplinary Reviews-Computational Molecular Science

Geometry optimization made simple with translation and rotation coordinates

(2016) Lee-Ping Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation

(2016) Uğur Bozkaya et al.   JOURNAL OF CHEMICAL PHYSICS

Exact density functional and wave function embedding schemes based on orbital localization

(2016) Bence Hégely et al.   JOURNAL OF CHEMICAL PHYSICS

A Projector-Embedding Approach for Multiscale Coupled-Cluster Calculations Applied to Citrate Synthase

(2016) Simon J. Bennie et al.   Journal of Chemical Theory and Computation

Wave-function frozen-density embedding: Approximate analytical nuclear ground-state gradients

(2016) Johannes Heuser et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytical gradients for subsystem density functional theory within the slater-function-based amsterdam density functional program

(2016) Danny Schlüns et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Analytical gradients for excitation energies from frozen-density embedding

(2016) Arseny Kovyrshin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Breaking the Correlation between Energy Costs and Kinetic Barriers in Hydrogen Evolution via a Cobalt Pyridine-Diimine-Dioxime Catalyst

(2016) Pengfei Huo et al.   ACS Catalysis

Communication: Practical intramolecular symmetry adapted perturbation theory via Hartree-Fock embedding

(2015) Robert M. Parrish et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Improved pair approximations in local coupled-cluster methods

(2015) Max Schwilk et al.   JOURNAL OF CHEMICAL PHYSICS

Accelerating wavefunction in density-functional-theory embedding by truncating the active basis set

(2015) Simon J. Bennie et al.   JOURNAL OF CHEMICAL PHYSICS

Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors

(2015) Hans-Joachim Werner et al.   Journal of Chemical Theory and Computation

Embedded Mean-Field Theory

(2015) Mark E. Fornace et al.   Journal of Chemical Theory and Computation

Ab Initio Characterization of the Electrochemical Stability and Solvation Properties of Condensed-Phase Ethylene Carbonate and Dimethyl Carbonate Mixtures

(2015) Taylor A. Barnes et al.   Journal of Physical Chemistry C

Computational study of adsorption of cobalt on benzene and coronene

(2015) Martina Stella et al.   MOLECULAR PHYSICS

Communication: Embedded fragment stochastic density functional theory

(2014) Daniel Neuhauser et al.   JOURNAL OF CHEMICAL PHYSICS

Improved initial guess for minimum energy path calculations

(2014) Søren Smidstrup et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate and systematically improvable density functional theory embedding for correlated wavefunctions

(2014) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic Gradient for Density Functional Theory Based on the Fragment Molecular Orbital Method

(2014) Kurt R. Brorsen et al.   Journal of Chemical Theory and Computation

Accurate basis set truncation for wavefunction embedding

(2013) Taylor A. Barnes et al.   JOURNAL OF CHEMICAL PHYSICS

Analytic second derivatives of the energy in the fragment molecular orbital method

(2013) Hiroya Nakata et al.   JOURNAL OF CHEMICAL PHYSICS

Intrinsic Atomic Orbitals: An Unbiased Bridge between Quantum Theory and Chemical Concepts

(2013) Gerald Knizia   Journal of Chemical Theory and Computation

Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method

(2012) Takeshi Nagata et al.   CHEMICAL PHYSICS LETTERS

Density functional theory embedding for correlated wavefunctions: Improved methods for open-shell systems and transition metal complexes

(2012) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

A Simple, Exact Density-Functional-Theory Embedding Scheme

(2012) Frederick R. Manby et al.   Journal of Chemical Theory and Computation

Density Matrix Embedding: A Simple Alternative to Dynamical Mean-Field Theory

(2012) Gerald Knizia et al.   PHYSICAL REVIEW LETTERS

Fragmentation Methods: A Route to Accurate Calculations on Large Systems

(2011) Mark S. Gordon et al.   CHEMICAL REVIEWS

QM:QM embedding using electronic densities within an ONIOM framework: Energies and analytic gradients

(2011) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS

Potential-functional embedding theory for molecules and materials

(2011) Chen Huang et al.   JOURNAL OF CHEMICAL PHYSICS

Embedded density functional theory for covalently bonded and strongly interacting subsystems

(2011) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

On the Efficiency of Algorithms for Solving Hartree–Fock and Kohn–Sham Response Equations

(2011) Joanna Kauczor et al.   Journal of Chemical Theory and Computation

ONIOM-based QM:QM electronic embedding method using Löwdin atomic charges: Energies and analytic gradients

(2010) Nicholas J. Mayhall et al.   JOURNAL OF CHEMICAL PHYSICS

Exact nonadditive kinetic potentials for embedded density functional theory

(2010) Jason D. Goodpaster et al.   JOURNAL OF CHEMICAL PHYSICS

Performance of Kinetic Energy Functionals for Interaction Energies in a Subsystem Formulation of Density Functional Theory

(2009) Andreas W. Götz et al.   Journal of Chemical Theory and Computation

Density Functional Partition Theory with Fractional Occupations

(2009) Peter Elliott et al.   Journal of Chemical Theory and Computation

QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework

(2008) Hrant P. Hratchian et al.   JOURNAL OF CHEMICAL PHYSICS