☆ 4.7 Article

Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package

JOURNAL OF CHEMICAL PHYSICS (2021)

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Assessing DFT-D3 Damping Functions Across Widely Used Density Functionals: Can We Do Better?

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Resonant Inelastic X-ray Scattering Amplitudes and Cross Sections in the Algebraic Diagrammatic Construction/Intermediate State Representation (ADC/ISR) Approach

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Implementation and Application of the Frozen Density Embedding Theory with the Algebraic Diagrammatic Construction Scheme for the Polarization Propagator up to Third Order

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An interaction energy driven biased sampling technique: A faster route to ionization spectra in condensed phase

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New Algorithm for Tensor Contractions on Multi-Core CPUs, GPUs, and Accelerators Enables CCSD and EOM-CCSD Calculations with over 1000 Basis Functions on a Single Compute Node

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Singlet-Triplet Gaps through Incremental Full Configuration Interaction

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Visualizing the Contributions of Virtual States to Two-Photon Absorption Cross Sections by Natural Transition Orbitals of Response Transition Density Matrices

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Multicomponent Density Functional Theory: Impact of Nuclear Quantum Effects on Proton Affinities and Geometries

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Recent Trends in Quantum Chemical Modeling of Enzymatic Reactions

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Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals

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On the role of charge transfer in halogen bonding

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Energy decomposition analysis of single bonds within Kohn-Sham density functional theory

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Revised M06-L functional for improved accuracy on chemical reaction barrier heights, noncovalent interactions, and solid-state physics

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Density functional theory is straying from the path toward the exact functional

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Benchmarking density functionals and Gaussian basis sets for calculation of core-electron binding energies in amino acids

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Charge-Transfer Excitations: A Challenge for Time-Dependent Density Functional Theory That Has Been Met

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Angular Dependence of Strong Field Ionization of CH3X (X = F, Cl, Br, or I) Using Time-Dependent Configuration Interaction with an Absorbing Potential

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First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications

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Efficient Implementation of Energy Decomposition Analysis for Second-Order Moller-Plesset Perturbation Theory and Application to Anion-π Interactions

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Calculation of Positron Binding Energies and Electron-Positron Annihilation Rates for Atomic Systems with the Reduced Explicitly Correlated Hartree-Fock Method in the Nuclear-Electronic Orbital Framework

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Toward Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable GPU-Accelerated Exciton Framework (vol 47, pg 2857, 2014)

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Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems

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Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

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Understanding the Surface Hopping View of Electronic Transitions and Decoherence

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 67 (2016)

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Dispersion-Corrected Mean-Field Electronic Structure Methods

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Femtosecond Stimulated Raman Spectroscopy

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Aiming at an accurate prediction of vibrational and electronic spectra for medium-to-large molecules: An overview

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Electron dynamics with real-time time-dependent density functional theory

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

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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

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Investigating tunnel and above-barrier ionization using complex-scaled coupled-cluster theory

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Communication: An adaptive configuration interaction approach for strongly correlated electrons with tunable accuracy

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Defining the contributions of permanent electrostatics, Pauli repulsion, and dispersion in density functional theory calculations of intermolecular interaction energies

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First time combination of frozen density embedding theory with the algebraic diagrammatic construction scheme for the polarization propagator of second order

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A deterministic alternative to the full configuration interaction quantum Monte Carlo method

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

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

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Variational Energy Decomposition Analysis of Chemical Bonding. 1. Spin-Pure Analysis of Single Bonds

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Reparameterization of an Accurate, Few-Parameter Implicit Solvation Model for Quantum Chemistry: Composite Method for Implicit Representation of Solvent, CMIRS v. 1.1

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Assessing Ion-Water Interactions in the AMOEBA Force Field Using Energy Decomposition Analysis of Electronic Structure Calculations

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Physical Properties, Exciton Analysis, and Visualization of Core-Excited States: An Intermediate State Representation Approach

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Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

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Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions

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Fast Time-Dependent Density Functional Theory Calculations of the X-ray Absorption Spectroscopy of Large Systems

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Accelerated Broadband Spectra Using Transition Dipole Decomposition and Pade Approximants

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Prediction of Excited-State Energies and Singlet Triplet Gaps of Charge-Transfer States Using a Restricted Open-Shell Kohn-Sham Approach

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Heat-Bath Configuration Interaction: An Efficient Selected Configuration Interaction Algorithm Inspired by Heat-Bath Sampling

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An Efficient, Augmented Surface Hopping Algorithm That Includes Decoherence for Use in Large-Scale Simulations

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Effect of Solvation on Electron Detachment and Excitation Energies of a Green Fluorescent Protein Chromophore Variant

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Black-Box, Real-Time Simulations of Transient Absorption Spectroscopy

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The Hydrated Electron at the Surface of Neat Liquid Water Appears To Be Indistinguishable from the Bulk Species

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Role of Kekule and Non-Kekule Structures in the Radical Character of Alternant Polycyclic Aromatic Hydrocarbons: A TAO-DFT Study

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Effect of Li Adsorption on the Electronic and Hydrogen Storage Properties of Acenes: A Dispersion-Corrected TAO-DFT Study

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Theoretical Description of Structural and Electronic Properties of Organic Photovoltaic Materials

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66 (2015)

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Biomolecular Damage Induced by Ionizing Radiation: The Direct and Indirect Effects of Low-Energy Electrons on DNA

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 66 (2015)

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Frozen-Density Embedding Strategy for Multilevel Simulations of Electronic Structure

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Complex basis functions revisited: Implementation with applications to carbon tetrafluoride and aromatic N-containing heterocycles within the static-exchange approximation

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An energy decomposition analysis for second-order Moller-Plesset perturbation theory based on absolutely localized molecular orbitals

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Comparison of the Marcus and Pekar partitions in the context of non-equilibrium, polarizable-continuum solvation models

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Surface hopping, transition state theory, and decoherence. II. Thermal rate constants and detailed balance

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Two-photon absorption cross sections within equation-of-motion coupled-cluster formalism using resolution-of-the-identity and Cholesky decomposition representations: Theory, implementation, and benchmarks

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Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets (vol 139, 244108, 2013)

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Spin-flip, tensor equation-of-motion configuration interaction with a density-functional correction: A spin-complete method for exploring excited-state potential energy surfaces

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Polarization contributions to intermolecular interactions revisited with fragment electric-field response functions

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Fast, accurate evaluation of exact exchange: The occ-RI-K algorithm

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Analysis and comparison of CVS-ADC approaches up to third order for the calculation of core-excited states

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The ab-initio density matrix renormalization group in practice

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Spin-orbit couplings within the equation-of-motion coupled-cluster framework: Theory, implementation, and benchmark calculations

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Restricted and unrestricted non-Hermitian Hartree-Fock: Theory, practical considerations, and applications to metastable molecular anions

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Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework

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

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Electronic Properties of Zigzag Graphene Nanoribbons Studied by TAO-DFT

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Comparison of Real-Time and Linear-Response Time-Dependent Density Functional Theories for Molecular Chromophores Ranging from Sparse to High Densities of States

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A Comprehensive Comparison of the IEFPCM and SS(V)PE Continuum Solvation Methods with the COSMO Approach

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Many-Body Basis Set Superposition Effect

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Complex Absorbing Potentials with Voronoi Isosurfaces Wrapping Perfectly around Molecules

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Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes

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Embedded Mean-Field Theory

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Statistical analysis of electronic excitation processes: Spatial location, compactness, charge transfer, and electron-hole correlation

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Experimental Benchmark Data and Systematic Evaluation of Two a Posteriori, Polarizable-Continuum Corrections for Vertical Excitation Energies in Solution

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What Is the Price of Open-Source Software?

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Low-Scaling Quantum Chemistry Approach to Excited-State Properties via an ab Initio Exciton Model: Application to Excitation Energy Transfer in a Self-Assembled Nanotube

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Angle-Dependent Ionization of Small Molecules by Time-Dependent Configuration Interaction and an Absorbing Potential

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Computational Quantum Chemistry for Multiple-Site Heisenberg Spin Couplings Made Simple: Still Only One Spin-Flip Required

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Strongly Constrained and Appropriately Normed Semilocal Density Functional

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PHYSICAL REVIEW LETTERS (2015)

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Generalized Time-Dependent Approaches to Vibrationally Resolved Electronic and Raman Spectra: Theory and Applications

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Composite Method for Implicit Representation of Solvent in Dimethyl Sulfoxide and Acetonitrile

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

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Calculating Derivative Couplings between Time-Dependent Hartree-Fock Excited States with Pseudo-Wavefunctions

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Derivative Couplings between Time-Dependent Density Functional Theory Excited States in the Random-Phase Approximation Based on Pseudo-Wavefunctions: Behavior around Conical Intersections

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

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The algebraic diagrammatic construction scheme for the polarization propagator for the calculation of excited states

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WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE (2015)

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Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields

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Aiming for Benchmark Accuracy with the Many-Body Expansion

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ACCOUNTS OF CHEMICAL RESEARCH (2014)

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Ab Initio Nonadiabatic Dynamics of Multichromophore Complexes: A Scalable Graphical-Processing-Unit-Accelerated Exciton Framework

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ACCOUNTS OF CHEMICAL RESEARCH (2014)

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The Structure and Dynamics of Molecular Excitons

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ANNUAL REVIEW OF PHYSICAL CHEMISTRY, VOL 65 (2014)

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Testing scientific software: A systematic literature review

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Strong-field ionization rates of linear polyenes simulated with time-dependent configuration interaction with an absorbing potential

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Second-order perturbative corrections to the restricted active space configuration interaction with the hole and particle approach

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Complex absorbing potentials within EOM-CC family of methods: Theory, implementation, and benchmarks

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Derivative couplings between TDDFT excited states obtained by direct differentiation in the Tamm-Dancoff approximation

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Strong field ionization rates simulated with time-dependent configuration interaction and an absorbing potential

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Computational quantum chemistry for single Heisenberg spin couplings made simple: Just one spin flip required

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Assessment of mode-mixing and Herzberg-Teller effects on two-photon absorption and resonance hyper-Raman spectra from a time-dependent approach

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New tools for the systematic analysis and visualization of electronic excitations. I. Formalism

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Understanding the many-body expansion for large systems. I. Precision considerations

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Analytic derivative couplings for spin-flip configuration interaction singles and spin-flip time-dependent density functional theory

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New tools for the systematic analysis and visualization of electronic excitations. II. Applications

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Thermally-assisted-occupation density functional theory with generalized-gradient approximations

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Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies

Trent M. Parker et al.

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An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method (vol 139, 034107, 2013)

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Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals

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Long-range correlation energy calculated from coupled atomic response functions

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Adaptive multiconfigurational wave functions

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Hydration Energy from a Composite Method for Implicit Representation of Solvent

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Quantum Chemical Calculations of X-ray Emission Spectroscopy

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Trouble with the Many-Body Expansion

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Application of Diffusion Monte Carlo to Materials Dominated by van der Waals Interactions

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Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels

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Calculating X-ray Absorption Spectra of Open-Shell Molecules with the Unrestricted Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

Jan Wenzel et al.

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Orbital-Optimized Second-Order Perturbation Theory with Density-Fitting and Cholesky Decomposition Approximations: An Efficient Implementation

Ugur Bozkaya

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Ab Initio Implementation of the Frenkel-Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates

Adrian F. Morrison et al.

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Coupled Cluster Valence Bond Method: Efficient Computer Implementation and Application to Multiple Bond Dissociations and Strong Correlations in the Acenes

David W. Small et al.

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Calculating Core-Level Excitations and X-Ray Absorption Spectra of Medium-Sized Closed-Shell Molecules with the Algebraic-Diagrammatic Construction Scheme for the Polarization Propagator

Jan Wenzel et al.

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Systematic Exploration of Minimum Energy Conical Intersection Structures near the Franck-Condon Region

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Polyradical Character and Spin Frustration in Fullerene Molecules: An Ab Initio Non-Collinear Hartree-Fock Study

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Dynamics Simulations with Spin-Flip Time-Dependent Density Functional Theory: Photoisomerization and Photocyclization Mechanisms of cis-Stilbene in ππ* States

Yu Harabuchi et al.

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Excited-State Deactivation Pathways in Uracil versus Hydrated Uracil: Solvatochromatic Shift in the 1nπ* State is the Key

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A Fresh Look at Resonances and Complex Absorbing Potentials: Density Matrix-Based Approach

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A Simple Algorithm for Determining Orthogonal, Self-Consistent Excited-State Wave Functions for a State-Specific Hamiltonian: Application to the Optical Spectrum of the Aqueous Electron

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Time-Dependent Density-Functional Description of the 1La State in Polycyclic Aromatic Hydrocarbons: Charge-Transfer Character in Disguise?

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Spin-adapted open-shell random phase approximation and time-dependent density functional theory. I. Theory

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Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers

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Solvation of the Excited States of Chromophores in Polarizable Environment: Orbital Relaxation versus Polarization

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A theoretical and experimental study of the near edge X-ray absorption fine structure (NEXAFS) and X-ray photoelectron spectra (XPS) of nucleobases: Thymine and adenine

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Systematic optimization of long-range corrected hybrid density functionals

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The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field

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Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian

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Consequences of Spin Contamination in Unrestricted Calculations on Open-Shell Species: Effect of Hartree-Fock and Moller-Plesset Contributions in Hybrid and Double-Hybrid Density Functional Theory Approaches

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Self-Consistent Field Calculations of Excited States Using the Maximum Overlap Method (MOM)

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Resonance Raman and Resonance Hyper-Raman Intensities: Structure and Dynamics of Molecular Excited States in Solution

Anne Myers Kelley

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Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory (vol 112B, pg 6304, 2008)

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Charge-transfer excited states in a π-stacked adenine dimer, as predicted using long-range-corrected time-dependent density functional theory

Adrian W. Lange et al.

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Optimizing conical intersections without derivative coupling vectors: Application to multistate multireference second-order perturbation theory (MS-CASPT2)

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Characterization of the short-range couplings in excitation energy transfer

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Development of Electron-Proton Density Functionals for Multicomponent Density Functional Theory

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PHYSICAL REVIEW LETTERS (2008)

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

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THEORETICAL CHEMISTRY ACCOUNTS (2008)

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The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao et al.

THEORETICAL CHEMISTRY ACCOUNTS (2008)

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Dyson orbitals for ionization from the ground and electronically excited states within equation-of-motion coupled-cluster formalism: Theory, implementation, and examples

C. Melania Oana et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Self-consistent reaction field model for aqueous and nonaqueous solutions based on accurate polarized partial charges

Aleksandr V. Marenich et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitals

Rustarn Z. Khaliullin et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Simple methods to reduce charge-transfer contamination in time-dependent density-functional calculations of clusters and liquids

Adrian Lange et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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Interfacing Q-chem and CHARMM to perform QM/MM reaction path calculations

H. Lee Woodcock et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

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Extension of the core-valence-rydberg B3LYP functional to core-excited-state calculations of third-row atoms

Ayako Nakata et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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Density functional theory treatment of electron correlation in the nuclear-electronic orbital approach

Michael V. Pak et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

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Dependence of spurious charge-transfer excited states on orbital exchange in TDDFT: Large molecules and clusters

R. J. Magyar et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2007)

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Orbital-optimized opposite-spin scaled second-order correlation: An economical method to improve the description of open-shell molecules

Rohini C. Lochan et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Article Biochemical Research Methods

Near edge X-ray absorption fine structure spectroscopy (NEXAFS) of pigment-protein complexes:: Peridinin-chlorophyll a protein (PCP) of Amphidinium carterae

Herbert Legall et al.

JOURNAL OF BIOCHEMICAL AND BIOPHYSICAL METHODS (2007)

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Time-dependent density functional theory study of the X-ray absorption spectroscopy of acetylene, ethylene, and benzene on Si(100)

Nicholas A. Besley et al.

JOURNAL OF PHYSICAL CHEMISTRY C (2007)

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Gaussian-4 theory

Larry A. Curtiss et al.

JOURNAL OF CHEMICAL PHYSICS (2007)

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Semiempirical GGA-type density functional constructed with a long-range dispersion correction

Stefan Grimme

JOURNAL OF COMPUTATIONAL CHEMISTRY (2006)

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Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Ayako Nakata et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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An efficient self-consistent field method for large systems of weakly interacting components

Rustam Z. Khaliullin et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Electronic excitation of polyfluorenes: A theoretical study

WZ Liang et al.

JOURNAL OF PHYSICAL CHEMISTRY B (2006)

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Formation and relaxation of excited states in solution: A new time dependent polarizable continuum model based on time dependent density functional theory

M Caricato et al.

JOURNAL OF CHEMICAL PHYSICS (2006)

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Conical intersections and double excitations in time-dependent density functional theory

BG Levine et al.

MOLECULAR PHYSICS (2006)

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Spin-flip equation-of-motion coupled-cluster electronic structure method for a description of excited states, bond breaking, diradicals, and triradicals

AI Krylov

ACCOUNTS OF CHEMICAL RESEARCH (2006)

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Semiempirical hybrid density functional with perturbative second-order correlation

S Grimme

JOURNAL OF CHEMICAL PHYSICS (2006)

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Triradicals

AI Krylov

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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SM6: A density functional theory continuum solvation model for calculating aqueous solvation free energies of neutrals, ions, and solute-water clusters

CP Kelly et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2005)

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Single-reference ab initio methods for the calculation of excited states of large molecules

A Dreuw et al.

CHEMICAL REVIEWS (2005)

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Unrestricted perfect pairing: The simplest wave-function-based model chemistry beyond mean field

GJO Beran et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2005)

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Analytic gradients for the spin-conserving and spin-flipping equation-of-motion coupled-cluster models with single and double substitutions

SV Levchenko et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Exchange-hole dipole moment and the ospersion interaction

AD Becke et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

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Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy

F Weigend et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields

XS Li et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2005)

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Low energy electron driven reactions in free and bound molecules: from unimolecular processes in the gas phase to complex reactions in a condensed environment

R Balog et al.

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY (2004)

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Failure of time-dependent density functional theory for long-range charge-transfer excited states: The zincbacteriochlorin-bacterlochlorin and bacteriochlorophyll-spheroidene complexes

A Dreuw et al.

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2004)

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The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions

ZJ Zhao et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Fluorescence spectrum of the benzyl radical in methylcyclohexane at 4.2 K

K Uejoh

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY (2004)

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New universal Solvation Model and comparison of the accuracy of the SM5.42R, SM5.43R, C-PCM, D-PCM, and IEF-PCM continuum solvation models for aqueous and organic solvation free energies and for vapor pressures

JD Thompson et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2004)

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Time-dependent density functional methods for excited state properties (vol 117, pg 7433, 2002)

F Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

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Extrapolating bound state data of anions into the metastable domain

S Feuerbacher et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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A long-range-corrected time-dependent density functional theory

Y Tawada et al.

JOURNAL OF CHEMICAL PHYSICS (2004)

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Long-range charge-transfer excited states in time-dependent density functional theory require non-local exchange

A Dreuw et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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A spin-complete version of the spin-flip approach to bond breaking: What is the impact of obtaining spin eigenfunctions?

JS Sears et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Time dependent density functional theory of core electrons excitations

M Stener et al.

CHEMICAL PHYSICS LETTERS (2003)

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The spin-flip approach within time-dependent density functional theory: Theory and applications to diradicals

YH Shao et al.

JOURNAL OF CHEMICAL PHYSICS (2003)

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Natural transition orbitals

RL Martin

JOURNAL OF CHEMICAL PHYSICS (2003)

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Adiabatic time-dependent density functional methods for excited state properties

F Furche et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Fragment charge difference method for estimating donor-acceptor electronic coupling:: Application to DNA π-stacks

AA Voityuk et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Multiconfigurational nuclear-electronic orbital approach: Incorporation of nuclear quantum effects in electronic structure calculations

SP Webb et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Efficient use of the correlation consistent basis sets in resolution of the identity MP2 calculations

F Weigend et al.

JOURNAL OF CHEMICAL PHYSICS (2002)

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Comparison of solvent reaction field representations

DM Chipman

THEORETICAL CHEMISTRY ACCOUNTS (2002)

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Implementation of solvent reaction fields for electronic structure

DM Chipman et al.

THEORETICAL CHEMISTRY ACCOUNTS (2002)

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Identification of deadwood in configuration spaces through general direct configuration interaction

J Ivanic et al.

THEORETICAL CHEMISTRY ACCOUNTS (2001)

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A long-range correction scheme for generalized-gradient-approximation exchange functionals

H Iikura et al.

JOURNAL OF CHEMICAL PHYSICS (2001)

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Conical intersections: The new conventional wisdom

DR Yarkony

JOURNAL OF PHYSICAL CHEMISTRY A (2001)

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Efficient method to perform CAP/CI calculations for temporary anions

T Sommerfeld et al.

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2001)

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On the density matrix based approach to time-dependent density functional response theory

F Furche

JOURNAL OF CHEMICAL PHYSICS (2001)

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Fourier grid Hamiltonian multiconfigurational self-consistent-field: A method to calculate multidimensional hydrogen vibrational wavefunctions

SP Webb et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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Reaction field treatment of charge penetration

DM Chipman

JOURNAL OF CHEMICAL PHYSICS (2000)

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Solvent effect on vertical electronic transitions by the polarizable continuum model

M Cossi et al.

JOURNAL OF CHEMICAL PHYSICS (2000)

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