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Themed collection Fragment and localized orbital methods in electronic structure theory

31 articles
Editorial

Fragment and localized orbital methods in electronic structure theory

New fragment and local correlation methods in electronic structure theory are providing new insights into macromolecules and the condensed phase.

Graphical abstract: Fragment and localized orbital methods in electronic structure theory
Perspective

Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals

Local coupled-cluster methods with pair natural orbitals and explicitly correlated terms approach the CCSD/CBS limit quickly with small domains and basis sets.

Graphical abstract: Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals
Perspective

An elongation method for large systems toward bio-systems

The elongation method, proposed in the early 1990s, originally for theoretical synthesis of aperiodic polymers, has been reviewed.

Graphical abstract: An elongation method for large systems toward bio-systems
Perspective

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method

The procedure of the linear-scaling DC-UHF/UDFT method, which is capable of treating delocalized and/or open-shell systems.

Graphical abstract: How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method
Perspective

Exploring chemistry with the fragment molecular orbital method

Method development and applications of FMO to various chemical systems are reviewed.

Graphical abstract: Exploring chemistry with the fragment molecular orbital method
Perspective

Practical quantum mechanics-based fragment methods for predicting molecular crystal properties

Fragment-based electronic structure methods are creating new, computationally affordable opportunities for accurately modeling molecular crystal structures and properties.

Graphical abstract: Practical quantum mechanics-based fragment methods for predicting molecular crystal properties
Perspective

Wavefunction-based electron correlation methods for solids

There exists a hierarchy of methods for the calculation of electron correlation effects in solids at moderate computational costs.

Graphical abstract: Wavefunction-based electron correlation methods for solids
Perspective

CRYSCOR: a program for the post-Hartree–Fock treatment of periodic systems

CRYSCOR, an efficient periodic post Hartree–Fock program to study electron correlation in crystals from first principles.

Graphical abstract: Cryscor: a program for the post-Hartree–Fock treatment of periodic systems
Paper

Fragment occupations in partition density functional theory

We discovered situations where strictly integer fragment occupations arise in Partition-Density-Functional Theory. We explain why this happens, and discuss consequences.

Graphical abstract: Fragment occupations in partition density functional theory
Paper

Thermodynamic limit of the energy density in a crystal

A proof of the extensivity of energy in an electrically neutral, metallic or nonmetallic crystal.

Graphical abstract: Thermodynamic limit of the energy density in a crystal
Paper

Reference electronic structure calculations in one dimension

We explore electron correlation in continuum 1d model systems, discovering similarities and differences with 3d for small atoms and molecules.

Graphical abstract: Reference electronic structure calculations in one dimension
Paper

Natural molecular fragments, functional groups, and holographic constraints on electron densities

Conditions for natural fragmentation schemes are described and some aspects of their chemical relevance are discussed.

Graphical abstract: Natural molecular fragments, functional groups, and holographic constraints on electron densities
Paper

Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition

A parallelized algorithm and implementation of canonical transformation theory are presented along with a modification to the amplitude equation with inclusion of the level shift to remove the undesired intruder states.

Graphical abstract: Extended implementation of canonical transformation theory: parallelization and a new level-shifted condition
Paper

Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions

Fragmental QM methods with Ewald summation for periodic systems.

Graphical abstract: Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions
Paper

Localized optimized orbitals, coupled cluster theory, and chiroptical response properties

A localized orbital-optimized coupled cluster method is applied to computations of optical rotations of chiral molecules.

Graphical abstract: Localized optimized orbitals, coupled cluster theory, and chiroptical response properties
Paper

A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation

A B3LYP-DBLOC empirical correction scheme has been developed for accurately and inexpensively calculating ligand removal enthalpies of transition metal complexes by systematically isolating errors in B3LYP.

Graphical abstract: A B3LYP-DBLOC empirical correction scheme for ligand removal enthalpies of transition metal complexes: parameterization against experimental and CCSD(T)-F12 heats of formation
Paper

Hybrid one-electron/many-electron methods for ionized states of molecular clusters

An accurate description of ionized states of clusters without high expense: accurate n-electron fragment wavefunctions interact via one-electron couplings.

Graphical abstract: Hybrid one-electron/many-electron methods for ionized states of molecular clusters
Paper

Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms

The cumulative dispersion energy of two isomers of water hexamers.

Graphical abstract: Energy analysis of weak electron-donor–acceptor complexes and water clusters with the perturbation theory based on the locally projected molecular orbitals: charge-transfer and dispersion terms
Paper

Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models

The interaction of a water molecule with the MgO(100) surface was studied using coupled MP2, and DFT based symmetry–adapted perturbation theory in conjunction with cluster models and diffusion Monte Carlo calculations combined with slab models and periodic boundary conditions.

Graphical abstract: Adsorption of a water molecule on the MgO(100) surface as described by cluster and slab models
Paper

Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory

We have developed an ab initio, systematically-improvable hierarchy of theoretical methods for describing intermolecular interactions in clusters in a computationally tractable way.

Graphical abstract: Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory
Paper

Second-order many-body perturbation study of solid hydrogen fluoride under pressure

Linear-scaling, embedded-fragment, second-order perturbation calculations of structures, phonon dispersion, and phonon density of states of solid hydrogen fluoride under pressure.

Graphical abstract: Second-order many-body perturbation study of solid hydrogen fluoride under pressure
Paper

A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems

Two new strategies are introduced to further improve the cluster-in-molecule (CIM) method for local correlation calculations of large molecules.

Graphical abstract: A refined cluster-in-molecule local correlation approach for predicting the relative energies of large systems
Paper

Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm

CO2 clusters: the complete basis set limit of interaction energies and vibrational spectra at the MP2/aug-cc-pVDZ level of theory.

Graphical abstract: Structures, energetics and vibrational spectra of CO2 clusters through molecular tailoring and cluster building algorithm
Paper

The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters

Two electronic structure methods are presented and compared with fully ab initio results for the predicted binding energies of water clusters.

Graphical abstract: The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters
Paper

Liquid water simulations with the density fragment interaction approach

This work demonstrates how the reformulated density fragment interaction approach can be applied for efficient and accurate simulations of liquid water.

Graphical abstract: Liquid water simulations with the density fragment interaction approach
Paper

Improving density functional theory for crystal polymorph energetics

DFT predictions of relative energies of organic crystal polymorphs are dramatically improved through a simple two-body correction scheme.

Graphical abstract: Improving density functional theory for crystal polymorph energetics
Paper

Statistics-based model for basis set superposition error correction in large biomolecules

A statistical model is presented for quickly estimating BSSE in QM calculations of large biomolecular systems.

Graphical abstract: Statistics-based model for basis set superposition error correction in large biomolecules
Paper

Systematic fragmentation of large molecules by annihilation

An efficient automated procedure for estimating the ab initio electronic energies of large molecules, such as proteins, is presented.

Graphical abstract: Systematic fragmentation of large molecules by annihilation
Paper

Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer

The electrostatically embedded many-body (EE-MB) method is extended to the calculation of dipole moments, partial atomic charges, and charge transfer.

Graphical abstract: Electrostatically embedded many-body method for dipole moments, partial atomic charges, and charge transfer
Paper

Approximately size extensive local multireference singles and doubles configuration interaction

A new local approximately size extensive multireference singles and doubles configuration interaction (MRSDCI) method is presented.

Graphical abstract: Approximately size extensive local multireference singles and doubles configuration interaction
Paper

Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation

Solvent effects are included in the Automated Fragmentation QM/MM calculation of protein NMR chemical shifts. The computed proton chemical shifts represent clear improvement over that from the gas phase calculation.

Graphical abstract: Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation
31 articles

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Fragment and localized orbital methods in electronic structure theory

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