Themed collection Fragment and localized orbital methods in electronic structure theory
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.
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.
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.
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.
Exploring chemistry with the fragment molecular orbital method
Method development and applications of FMO to various chemical systems are reviewed.
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.
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.
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.
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.
Thermodynamic limit of the energy density in a crystal
A proof of the extensivity of energy in an electrically neutral, metallic or nonmetallic crystal.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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Fragment and localized orbital methods in electronic structure theory