DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Fantasy versus reality in fragment-based quantum chemistry

Journal Article · · Journal of Chemical Physics
DOI: https://doi.org/10.1063/1.5126216 · OSTI ID:1604454

Since the introduction of the fragment molecular orbital method 20 years ago, fragment-based approaches have occupied a small but growing niche in quantum chemistry. These methods decompose a large molecular system into subsystems small enough to be amenable to electronic structure calculations, following which the subsystem information is reassembled in order to approximate an otherwise intractable supersystem calculation. Fragmentation sidesteps the steep rise (with respect to system size) in the cost of ab initio calculations, replacing it with a distributed cost across numerous computer processors. Such methods are attractive, in part, because they are easily parallelizable and therefore readily amenable to exascale computing. As such, there has been hope that distributed computing might offer the proverbial “free lunch” in quantum chemistry, with the entrée being high-level calculations on very large systems. While fragment-based quantum chemistry can count many success stories, there also exists a seedy underbelly of rarely acknowledged problems. As these methods begin to mature, it is time to have a serious conversation about what they can and cannot be expected to accomplish in the near future. Both successes and challenges are highlighted in this Perspective.

Research Organization:
The Ohio State Univ., Columbus, OH (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
Grant/Contract Number:
SC0008850; SC0008550
OSTI ID:
1604454
Alternate ID(s):
OSTI ID: 1573087
Journal Information:
Journal of Chemical Physics, Vol. 151, Issue 17; ISSN 0021-9606
Publisher:
American Institute of Physics (AIP)Copyright Statement
Country of Publication:
United States
Language:
English

References (346)

Scalable Electron Correlation Methods. 5. Parallel Perturbative Triples Correction for Explicitly Correlated Local Coupled Cluster with Pair Natural Orbitals journal December 2017
Fast electron correlation methods for molecular clusters without basis set superposition errors journal February 2008
Locally dense basis sets for chemical shift calculations journal July 1989
Local correlation methods for solids: Comparison of incremental and periodic correlation calculations for the argon fcc crystal journal June 2011
Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method journal January 2004
Toward an Accurate and Inexpensive Estimation of CCSD(T)/CBS Binding Energies of Large Water Clusters journal July 2016
Two- and three-body, and relaxation energy terms in water clusters: Application of the hierarchical BSSE corrected decomposition scheme journal July 2019
Ice Ih anomalies: Thermal contraction, anomalous volume isotope effect, and pressure-induced amorphization journal May 2016
Accurate Composite and Fragment-Based Quantum Chemical Models for Large Molecules journal April 2015
Rapid computation of intermolecular interactions in molecular and ionic clusters: self-consistent polarization plus symmetry-adapted perturbation theory journal January 2012
van der Waals interaction potentials: Many-body basis set superposition effects journal October 1983
Evaluation of full valence correlation energies and gradients journal June 2019
Structure of the gas-phase glycine tripeptide journal January 2010
Fragment-Localized Kohn−Sham Orbitals via a Singles Configuration-Interaction Procedure and Application to Local Properties and Intermolecular Energy Decomposition Analysis journal November 2008
Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields journal April 2009
Correlation energy of diamond journal September 1992
Hydrogen-bond structure dynamics in bulk water: insights from ab initio simulations with coupled cluster theory journal January 2018
Derivatives of the approximated electrostatic potentials in the fragment molecular orbital method journal June 2009
Benchmark Relative Energies for Large Water Clusters with the Generalized Energy-Based Fragmentation Method journal May 2017
Acetylene aggregates via cluster-building algorithm and molecular tailoring approach journal February 2012
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding journal April 2019
Structures, energetics and vibrational spectra of (H 2 O) 32 clusters: a journey from model potentials to correlated theory journal July 2015
Energy-Based Molecular Fragmentation Methods journal April 2015
Incremental CCSD(T)(F12)|MP2-F12—A Method to Obtain Highly Accurate CCSD(T) Energies for Large Molecules journal December 2012
Achieving the CCSD(T) Basis-Set Limit in Sizable Molecular Clusters: Counterpoise Corrections for the Many-Body Expansion journal July 2013
Improved second-order Møller–Plesset perturbation theory by separate scaling of parallel- and antiparallel-spin pair correlation energies journal May 2003
Prediction of organic molecular crystal geometries from MP2-level fragment quantum mechanical/molecular mechanical calculations journal November 2012
Large-Scale MP2 Calculations on the Blue Gene Architecture Using the Fragment Molecular Orbital Method journal December 2011
Strong correlation in incremental full configuration interaction journal June 2017
Time-dependent density functional theory based upon the fragment molecular orbital method journal September 2007
N -body:Many-body QM:QM vibrational frequencies: Application to small hydrogen-bonded clusters journal November 2013
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clusters journal January 2012
Approximating CCSD(T) Nuclear Magnetic Shielding Calculations Using Composite Methods journal October 2015
State of the Art in Counterpoise Theory journal November 1994
The Fragment Molecular Orbital Method book January 2009
Density-based energy decomposition analysis for intermolecular interactions with variationally determined intermediate state energies journal October 2009
Improved Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculation of Large Systems journal June 2014
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 journal October 2015
A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory journal April 2017
Linear-scaling self-consistent field methods for large molecules
  • Kussmann, Jörg; Beer, Matthias; Ochsenfeld, Christian
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 3, Issue 6 https://doi.org/10.1002/wcms.1138
journal January 2013
Comments on “Further evidence for the existence of two kinds of H-bonds in ice Ih” by Li et al journal March 1995
Many-Body Expanded Full Configuration Interaction. II. Strongly Correlated Regime journal August 2019
Investigation of the hydrogen bonding in ice Ih by first-principles density function methods journal July 2012
Symmetry‐adapted perturbation theory based on density functional theory for noncovalent interactions journal August 2013
Counterpoise-corrected geometries and harmonic frequencies of N -body clusters: Application to (HF)n (n=3,4) journal January 2003
Ab Initio NMR Chemical Shift Calculations Using Fragment Molecular Orbitals and Locally Dense Basis Sets journal October 2016
A Fragment Quantum Mechanical Method for Metalloproteins journal November 2018
Local Amide I Mode Frequencies and Coupling Constants in Polypeptides journal August 2003
The individual and collective effects of exact exchange and dispersion interactions on the ab initio structure of liquid water journal August 2014
Vibrational studies on CO 2 up to 40 GPa by Raman spectroscopy at room temperature journal January 1998
Simulations of Raman Spectra Using the Fragment Molecular Orbital Method journal July 2014
Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method journal July 2011
When are Many-Body Effects Significant? journal November 2016
Localizability of dynamic electron correlation journal September 1983
Accurate and Efficient ab Initio Calculations for Supramolecular Complexes: Symmetry-Adapted Perturbation Theory with Many-Body Dispersion journal May 2019
Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation journal August 2007
Symmetry-adapted perturbation theory of three-body nonadditivity in Ar trimer journal June 1997
Symmetry-adapted perturbation theory of three-body nonadditivity of intermolecular interaction energy journal June 1997
Efficient Geometry Optimization of Large Molecular Systems in Solution Using the Fragment Molecular Orbital Method journal December 2016
Generalized Energy-Based Fragmentation Approach and Its Applications to Macromolecules and Molecular Aggregates journal May 2014
Fragment density functional theory calculation of NMR chemical shifts for proteins with implicit solvation journal January 2012
Fragment-based quantum mechanical methods for periodic systems with Ewald summation and mean image charge convention for long-range electrostatic interactions journal January 2012
Generalized Energy-Based Fragmentation Approach for Computing the Ground-State Energies and Properties of Large Molecules journal March 2007
CCSD(T) Complete Basis Set Limit Relative Energies for Low-Lying Water Hexamer Structures journal April 2009
CCSD(T)/CBS fragment-based calculations of lattice energy of molecular crystals journal February 2016
The Current State of Ab Initio Calculations of Optical Rotation and Electronic Circular Dichroism Spectra journal December 2007
Predicting Molecular Crystal Properties from First Principles: Finite-Temperature Thermochemistry to NMR Crystallography journal October 2016
Incremental full configuration interaction journal March 2017
2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions journal June 2018
Assessing Many-Body Effects of Water Self-Ions. I: OH (H 2 O) n Clusters journal March 2018
Analysis of Different Fragmentation Strategies on a Variety of Large Peptides: Implementation of a Low Level of Theory in Fragment-Based Methods Can Be a Crucial Factor journal April 2015
Molecular tailoring approach for exploring structures, energetics and properties of clusters journal January 2010
Atomic Orbital Implementation of Extended Symmetry-Adapted Perturbation Theory (XSAPT) and Benchmark Calculations for Large Supramolecular Complexes journal April 2018
Exploring the accuracy of relative molecular energies with local correlation theory journal June 2008
Fragmentation Methods: A Route to Accurate Calculations on Large Systems journal August 2011
Molecular fractionation with conjugate caps for full quantum mechanical calculation of protein–molecule interaction energy journal August 2003
The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors journal October 1970
Mixed Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulations of Biological Systems in Ground and Electronically Excited States journal April 2015
An efficient, fragment-based electronic structure method for molecular systems: Self-consistent polarization with perturbative two-body exchange and dispersion journal March 2011
Use of an auxiliary basis set to describe the polarization in the fragment molecular orbital method journal March 2014
Theoretical Characterization of the (H 2 O) 21 Cluster:  Application of an n -body Decomposition Procedure journal September 2006
Vibrational Circular Dichroism Spectra for Large Molecules through Molecules-in-Molecules Fragment-Based Approach journal August 2015
Prediction of Excited-State Properties of Oligoacene Crystals Using Fragment-Based Quantum Mechanical Method journal June 2019
On basis set superposition error corrected stabilization energies for large n -body clusters journal October 2011
Basis set superposition error in N-body clusters journal October 2003
How Accurate Are the Minnesota Density Functionals for Noncovalent Interactions, Isomerization Energies, Thermochemistry, and Barrier Heights Involving Molecules Composed of Main-Group Elements? journal August 2016
Incrementally Corrected Periodic Local MP2 Calculations: I. The Cohesive Energy of Molecular Crystals journal November 2013
Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials journal April 2011
Accurate and Efficient Quantum Chemistry Calculations for Noncovalent Interactions in Many-Body Systems: The XSAPT Family of Methods journal December 2014
Enabling ab initio Hessian and frequency calculations of large molecules journal December 2008
Fragment molecular orbital-based molecular dynamics (FMO-MD) method with MP2 gradient journal February 2011
Corrected small basis set Hartree-Fock method for large systems journal May 2013
Hydrogen bonds between water molecules: thermal expansivity of ice and water journal February 2001
Wavefunction methods for noncovalent interactions: Noncovalent interactions
  • Hohenstein, Edward G.; Sherrill, C. David
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 2 https://doi.org/10.1002/wcms.84
journal July 2011
Surface-enhanced Raman scattering from polystyrene on gold clusters journal January 2009
Symmetry-adapted perturbation theory of intermolecular forces: Symmetry-adapted perturbation theory journal August 2011
Molecular tailoring approach for geometry optimization of large molecules: Energy evaluation and parallelization strategies journal September 2006
QM/MM Methods for Biological Systems book November 2006
Accurate prediction of energetic properties of ionic liquid clusters using a fragment-based quantum mechanical method journal January 2017
Fully optimized implementation of the cluster-in-molecule local correlation approach for electron correlation calculations of large systems: Fully Optimized Implementation of the Cluster-in-Molecule Local Correlation Approach for Electron Correlation Calculations of Large Systems journal October 2018
Protein NMR Chemical Shift Calculations Based on the Automated Fragmentation QM/MM Approach journal July 2009
Automated Fragmentation QM/MM Calculation of Amide Proton Chemical Shifts in Proteins with Explicit Solvent Model journal March 2013
Fast electron-correlation methods for molecular crystals: An application to the α, β1, and β2 modifications of solid formic acid journal November 2008
Harmonizing accuracy and efficiency: A pragmatic approach to fragmentation of large molecules journal August 2018
Approaching the complete-basis limit with a truncated many-body expansion journal December 2013
Fast electron correlation methods for molecular clusters in the ground and excited states journal August 2005
Lattice constants and thermal expansion of H 2 O and D 2 O ice I h between 10 and 265 K journal December 1994
Cluster-in-Molecule Local Correlation Approach for Periodic Systems journal March 2019
Time-dependent density functional theory with the multilayer fragment molecular orbital method journal August 2007
First-Principles Models for van der Waals Interactions in Molecules and Materials: Concepts, Theory, and Applications journal March 2017
Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories journal March 2018
Benchmark Electronic Structure Calculations for H 3 O + (H 2 O) n , n = 0–5, Clusters and Tests of an Existing 1,2,3-Body Potential Energy Surface with a New 4-Body Correction journal August 2018
Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies journal March 2014
Electrostatically Embedded Many-Body Correlation Energy, with Applications to the Calculation of Accurate Second-Order Møller−Plesset Perturbation Theory Energies for Large Water Clusters journal May 2007
An efficient and accurate approximation to time-dependent density functional theory for systems of weakly coupled monomers journal July 2015
Local Treatment of Electron Correlation journal January 1993
Solvent Effect on Optical Rotation: A Case Study of Methyloxirane in Water journal October 2006
Energy gradients in combined fragment molecular orbital and polarizable continuum model (FMO/PCM) calculation journal January 2009
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory text January 2013
Fully Integrated Effective Fragment Molecular Orbital Method journal April 2013
Predicting Organic Crystal Lattice Energies with Chemical Accuracy journal December 2010
Systematic fragmentation of large molecules by annihilation journal January 2012
Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory journal March 2014
Melting curve and fluid equation of state of carbon dioxide at high pressure and high temperature journal August 2006
Accurate vibrational spectra via molecular tailoring approach: A case study of water clusters at MP2 level journal January 2015
The embedded many-body expansion for energetics of molecular crystals journal October 2012
Vibrational infrared and Raman spectra of polypeptides: Fragments-in-fragments within molecular tailoring approach journal March 2016
QM/MM: what have we learned, where are we, and where do we go from here? journal July 2006
An improved treatment of empirical dispersion and a many-body energy decomposition scheme for the explicit polarization plus symmetry-adapted perturbation theory (XSAPT) method journal July 2013
Many-Body Expansion with Overlapping Fragments: Analysis of Two Approaches journal February 2013
On the direct calculation of localized HF orbitals in molecule clusters, layers and solids journal January 1977
Tailoring approach for obtaining molecular orbitals of large systems# journal January 2012
Understanding the many-body expansion for large systems. II. Accuracy considerations journal April 2016
Pragmatic Many-Body Approach for Economic MP2 Energy Estimation of Molecular Clusters journal May 2019
Cluster-in-molecule local correlation method for post-Hartree–Fock calculations of large systems journal February 2016
Water nanodroplets: Predictions of five model potentials journal May 2013
Correlation energy extrapolation by intrinsic scaling. I. Method and application to the neon atom journal January 2004
Multicentered integrated QM:QM methods for weakly bound clusters: An efficient and accurate 2-body:many-body treatment of hydrogen bonding and van der Waals interactions journal August 2006
Evaluation of Energy Gradients and Infrared Vibrational Spectra through Molecules-in-Molecules Fragment-Based Approach journal February 2015
Systematic Study of the Embedding Potential Description in the Fragment Molecular Orbital Method journal August 2010
Do Semilocal Density-Functional Approximations Recover Dispersion Energies at Small Intermonomer Separations? journal September 2018
Further evidence for the existence of two kinds of H-bonds in ice Ih journal September 1994
Q-Chem: an engine for innovation: Q-Chem: an engine for innovation journal November 2012
Geometry Optimization of the Active Site of a Large System with the Fragment Molecular Orbital Method journal January 2011
Ab Initio Implementation of the Frenkel–Davydov Exciton Model: A Naturally Parallelizable Approach to Computing Collective Excitations in Crystals and Aggregates journal November 2014
Correction to “Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory” journal August 2014
Electrostatically Embedded Generalized Molecular Fractionation with Conjugate Caps Method for Full Quantum Mechanical Calculation of Protein Energy journal March 2013
Second-order many-body perturbation and coupled-cluster singles and doubles study of ice VIII journal May 2014
Natural triple excitations in local coupled cluster calculations with pair natural orbitals journal October 2013
Covalent Bond Fragmentation Suitable To Describe Solids in the Fragment Molecular Orbital Method journal November 2008
ω B97M-V: A combinatorially optimized, range-separated hybrid, meta-GGA density functional with VV10 nonlocal correlation journal June 2016
Bulk Liquid Water at Ambient Temperature and Pressure from MP2 Theory journal October 2013
Geometry Optimizations and Vibrational Spectra of Large Molecules from a Generalized Energy-Based Fragmentation Approach journal October 2008
Beyond Time-Dependent Density Functional Theory Using Only Single Excitations: Methods for Computational Studies of Excited States in Complex Systems journal April 2016
Trouble with the Many-Body Expansion journal June 2014
Noncovalent Interactions in Extended Systems Described by the Effective Fragment Potential Method: Theory and Application to Nucleobase Oligomers journal December 2010
Six-fold coordinated carbon dioxide VI journal December 2006
Molecular fractionation with conjugated caps density matrix with pairwise interaction correction for protein energy calculation journal July 2006
A new fragment-based approach for calculating electronic excitation energies of large systems journal January 2012
Discovering and understanding materials through computation journal May 2021
Accurate Relative Energies and Binding Energies of Large Ice–Liquid Water Clusters and Periodic Structures journal May 2017
Theoretical study of the prion protein based on the fragment molecular orbital method journal December 2009
Ab initio prediction of the polymorph phase diagram for crystalline methanol journal January 2018
Determination of Structure and Properties of Molecular Crystals from First Principles journal October 2014
The Range of Electron Correlation between Localized Molecular Orbitals. A Full Configuration Interaction Analysis for the NCCN Molecule journal August 2010
Perspective on the structure of liquid water journal November 2011
Energy Decomposition Analysis with a Stable Charge-Transfer Term for Interpreting Intermolecular Interactions journal May 2016
Toward a wavefunction-based treatment of strong electron correlation in extended systems by means of incremental methods journal July 2019
Consistent structures and interactions by density functional theory with small atomic orbital basis sets journal August 2015
Fragment Quantum Mechanical Method for Large-Sized Ion–Water Clusters journal April 2017
Evidence for two kinds of hydrogen bond in ice journal September 1993
Getting the Right Answers for the Right Reasons: Toward Predictive Molecular Simulations of Water with Many-Body Potential Energy Functions journal August 2016
Understanding the Many-Body Basis Set Superposition Error: Beyond Boys and Bernardi journal March 2018
An analysis of the hydrogen bond in ice journal December 1990
Periodic and fragment models based on the local correlation approach
  • Usvyat, Denis; Maschio, Lorenzo; Schütz, Martin
  • Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 4 https://doi.org/10.1002/wcms.1357
journal January 2018
Approaching the Basis Set Limit of CCSD(T) Energies for Large Molecules with Local Natural Orbital Coupled-Cluster Methods journal August 2019
Pairwise additivity of energy components in protein-ligand binding: The HIV II protease-Indinavir case journal August 2011
Identifying pragmatic quasi-harmonic electronic structure approaches for modeling molecular crystal thermal expansion journal January 2018
Importance of the hybrid orbital operator derivative term for the energy gradient in the fragment molecular orbital method journal June 2010
A multicentered approach to integrated QM/QM calculations. Applications to multiply hydrogen bonded systems journal August 2003
Variational Formulation of the Generalized Many-Body Expansion with Self-Consistent Charge Embedding: Simple and Correct Analytic Energy Gradient for Fragment-Based ab Initio Molecular Dynamics journal June 2019
Assessment and acceleration of binding energy calculations for protein-ligand complexes by the fragment molecular orbital method journal September 2015
Systematic study of basis set superposition errors in the calculated interaction energy of two HF molecules journal March 1985
Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization journal October 2011
Exploring chemistry with the fragment molecular orbital method journal January 2012
Pair–Pair Approximation to the Generalized Many-Body Expansion: An Alternative to the Four-Body Expansion for ab Initio Prediction of Protein Energetics via Molecular Fragmentation journal January 2016
How important is thermal expansion for predicting molecular crystal structures and thermochemistry at finite temperatures? journal July 2016
Development of a 3-body:many-body integrated fragmentation method for weakly bound clusters and application to water clusters (H 2 O) n = 3 − 10, 16, 17 journal July 2011
Extending the Power of Quantum Chemistry to Large Systems with the Fragment Molecular Orbital Method journal August 2007
Structure of liquid water – a dynamical mixture of tetrahedral and ‘ring-and-chain’ like structures journal January 2017
Fragment-Based Approach for the Evaluation of NMR Chemical Shifts for Large Biomolecules Incorporating the Effects of the Solvent Environment journal February 2017
Chemical applications carried out by local pair natural orbital based coupled-cluster methods journal January 2014
Integrated quantum mechanical approaches for extended π systems: Multicentered QM/QM studies of the cyanogen and diacetylene trimers journal May 2005
Application of the Systematic Molecular Fragmentation by Annihilation Method to ab Initio NMR Chemical Shift Calculations journal November 2018
The importance of three-body terms in the fragment molecular orbital method journal April 2004
Molecular Tailoring Approach: A Route for ab Initio Treatment of Large Clusters journal May 2014
Ab initio determination of the crystalline benzene lattice energy to sub-kilojoule/mole accuracy journal August 2014
Nearsightedness of electronic matter journal August 2005
MOLECULAR TAILORING APPROACH: TOWARDS PC-BASED AB INITIO TREATMENT OF LARGE MOLECULES journal December 2006
Electronic structure of carbon dioxide under pressure and insights into the molecular-to-nonmolecular transition journal October 2013
Are fragment-based quantum chemistry methods applicable to medium-sized water clusters? journal January 2016
Towards reliable ab initio sublimation pressures for organic molecular crystals – are we there yet? journal January 2019
Response to “Comment on ‘Fermi resonance in solid CO 2 under pressure’” [J. Chem. Phys. 140, 177101 (2014)] journal May 2014
Combined Fragment Molecular Orbital Cluster in Molecule Approach to Massively Parallel Electron Correlation Calculations for Large Systems. journal April 2015
Insufficient description of dispersion in B3LYP and large basis set superposition errors in MP2 calculations can hide peptide conformers journal July 2007
Superposition of Fragment Excitations for Excited States of Large Clusters with Application to Helium Clusters journal November 2015
Analytic derivative couplings and first-principles exciton/phonon coupling constants for an ab initio Frenkel-Davydov exciton model: Theory, implementation, and application to compute triplet exciton mobility parameters for crystalline tetracene journal June 2017
Local Excitation Approximations to Time-Dependent Density Functional Theory for Excitation Energies in Solution journal December 2015
Ab initio NMR chemical shift calculations on proteins using fragment molecular orbitals with electrostatic environment journal September 2007
Thirty years of density functional theory in computational chemistry: an overview and extensive assessment of 200 density functionals journal April 2017
Many-Body Expanded Full Configuration Interaction. I. Weakly Correlated Regime journal August 2018
Gaussian basis sets for accurate calculations on molecular systems in gas and condensed phases journal September 2007
The Effective Fragment Molecular Orbital Method for Fragments Connected by Covalent Bonds journal July 2012
Accurate Intermolecular Interactions at Dramatically Reduced Cost: XPol+SAPT with Empirical Dispersion journal October 2012
Electrostatically Embedded Many-Body Expansion for Large Systems, with Applications to Water Clusters journal November 2006
Intermolecular Interaction in Water Hexamer journal November 2010
A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation journal March 1976
Coupled cluster calculations of the optical rotation of S-propylene oxide in gas phase and solution journal January 2005
On the role of charge transfer in halogen bonding journal January 2017
Aiming for Benchmark Accuracy with the Many-Body Expansion journal June 2014
Molecular forces, geometries, and frequencies by systematic molecular fragmentation including embedded charges journal September 2014
Excited state geometry optimizations by time-dependent density functional theory based on the fragment molecular orbital method journal May 2009
Calculating Excited States of Molecular Aggregates by the Renormalized Excitonic Method journal April 2013
Explicit Polarization: A Quantum Mechanical Framework for Developing Next Generation Force Fields journal July 2014
Robust, Basis-Set Independent Method for the Evaluation of Charge-Transfer Energy in Noncovalent Complexes journal January 2015
Correlation effects and many-body interactions in water clusters journal January 2018
Efficient vibrational analysis for unrestricted Hartree–Fock based on the fragment molecular orbital method journal May 2014
The fragment molecular orbital method: theoretical development, implementation in GAMESS, and applications: Fragment molecular orbital method in GAMESS journal June 2017
Dispersion-Corrected Mean-Field Electronic Structure Methods journal April 2016
Molecular carbon dioxide at high pressure and high temperature journal February 2007
Incoherent inelastic neutron scattering measurements on ice VII: Are there two kinds of hydrogen bonds in ice? journal November 2005
A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO) journal January 2004
Computing optical rotation via an N-body approach journal January 2014
Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding journal December 2014
Pair interaction energy decomposition analysis journal January 2006
Density functional theory with London dispersion corrections: Density functional theory with London dispersion corrections journal March 2011
A solid–solid phase transition in carbon dioxide at high pressures and intermediate temperatures journal October 2013
Modeling Polymorphic Molecular Crystals with Electronic Structure Theory journal March 2016
Complete basis set limit second-order Møller–Plesset calculations for the fcc lattices of neon, argon, krypton, and xenon journal December 2009
Ab initio thermodynamic properties and their uncertainties for crystalline α-methanol journal January 2017
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. text January 2016
Ab Initio Molecular Crystal Structures, Spectra, and Phase Diagrams journal April 2014
Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions journal May 2016
Fragment Quantum Mechanical Calculation of Proteins and Its Applications journal May 2014
Many-Body Dispersion in Molecular Clusters journal September 2019
Correlation Energy Extrapolation by Many-Body Expansion journal October 2016
Analytic gradient for the embedding potential with approximations in the fragment molecular orbital method journal August 2012
Automatic Generation of Intermolecular Potential Energy Surfaces journal November 2016
Self-consistent charge embedding at very low cost, with application to symmetry-adapted perturbation theory journal July 2019
Infrared spectroscopy of proteins journal September 2007
Appraisal of molecular tailoring approach for large clusters journal March 2013
Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters journal January 2009
Comparison of ab Initio and DFT Electronic Structure Methods for Peptides Containing an Aromatic Ring:  Effect of Dispersion and BSSE journal December 2007
Fragment-based 13 C nuclear magnetic resonance chemical shift predictions in molecular crystals: An alternative to planewave methods journal September 2015
Effective Fragment Molecular Orbital Method: A Merger of the Effective Fragment Potential and Fragment Molecular Orbital Methods journal August 2010
Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs journal October 2017
Development of the four-body corrected fragment molecular orbital (FMO4) method journal January 2012
Molecular tailoring approach in conjunction with MP2 and Ri-MP2 codes: A comparison with fragment molecular orbital method journal January 2010
The Combined Fragmentation and Systematic Molecular Fragmentation Methods journal June 2014
Effective Fragment Potential Method: Past, Present, and Future book January 2017
Exploring the Accuracy Limits of Local Pair Natural Orbital Coupled-Cluster Theory journal March 2015
Molecules-in-molecules fragment-based method for the evaluation of Raman spectra of large molecules journal September 2015
Accuracy and efficiency of electronic energies from systematic molecular fragmentation journal September 2006
Second-order many-body perturbation study of ice Ih journal November 2012
Is It Possible To Obtain Coupled Cluster Quality Energies at near Density Functional Theory Cost? Domain-Based Local Pair Natural Orbital Coupled Cluster vs Modern Density Functional Theory journal August 2015
Multilayer Formulation of the Fragment Molecular Orbital Method (FMO) journal March 2005
Massively parallel algorithm and implementation of RI-MP2 energy calculation for peta-scale many-core supercomputers journal September 2016
The Successful Merger of Theoretical Thermochemistry with Fragment-Based Methods in Quantum Chemistry journal October 2014
High-Level Ab Initio Electronic Structure Calculations of Water Clusters (H 2 O) 16 and (H 2 O) 17 : A New Global Minimum for (H 2 O) 16 journal October 2010
Calculating nuclear magnetic resonance shieldings using systematic molecular fragmentation by annihilation journal January 2015
Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring journal August 2012
Basis Set Superposition Errors in the Many-Body Expansion of Molecular Properties journal May 2019
Energy Decomposition Analyses for Many-Body Interaction and Applications to Water Complexes journal January 1996
Next-Generation Force Fields from Symmetry-Adapted Perturbation Theory journal May 2016
Fully analytic energy gradient in the fragment molecular orbital method journal March 2011
Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations journal December 2011
Why Is MP2-Water “Cooler” and “Denser” than DFT-Water? journal February 2016
On the correlation energy of graphite journal December 1992
Generalized energy-based fragmentation approach for modeling condensed phase systems: Generalized energy-based fragmentation approach journal January 2017
QM/MM Methods for Biomolecular Systems journal January 2009
Accurate treatment of nonbonded interactions within systematic molecular fragmentation journal January 2009
Benchmark Study of the Interaction Energy for an (H 2 O) 16 Cluster: Quantum Monte Carlo and Complete Basis Set Limit MP2 Results journal June 2013
QM:QM electronic embedding using Mulliken atomic charges: Energies and analytic gradients in an ONIOM framework journal January 2008
Simulations of infrared and Raman spectra in solution using the fragment molecular orbital method journal January 2019
Symmetry-adapted perturbation theory with Kohn-Sham orbitals using non-empirically tuned, long-range-corrected density functionals journal January 2014
Electrostatically Embedded Many-Body Expansion for Simulations journal December 2007
Efficient and Accurate Methods for the Geometry Optimization of Water Clusters: Application of Analytic Gradients for the Two-Body:Many-Body QM:QM Fragmentation Method to (H 2 O) n , n = 3–10 journal August 2011
Multicentred QM/QM methods for overlapping model systems journal January 2005
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice journal November 2016
Many-Body Basis Set Superposition Effect journal October 2015
Practical quantum mechanics-based fragment methods for predicting molecular crystal properties journal January 2012
Analytic Gradients for the Effective Fragment Molecular Orbital Method journal September 2016
The ONIOM Method and Its Applications journal April 2015
Convergence of the Many-Body Expansion for Energy and Forces for Classical Polarizable Models in the Condensed Phase journal July 2016
Contribution of a Solute's Chiral Solvent Imprint to Optical Rotation journal August 2007
The structure of ambient water journal June 2010
Fragment Molecular Orbital Molecular Dynamics with the Fully Analytic Energy Gradient journal September 2012
Approximate ab initio energies by systematic molecular fragmentation journal April 2005
Analytic gradients for the multicentred integrated QM:QM method for weakly bound clusters: efficient and accurate 2-body:many-body geometry optimizations journal October 2007
Benchmarking Hydrogen and Carbon NMR Chemical Shifts at HF, DFT, and MP2 Levels journal January 2014
Water — an enduring mystery journal March 2008
A combined effective fragment potential–fragment molecular orbital method. II. Analytic gradient and application to the geometry optimization of solvated tetraglycine and chignolin journal January 2011
Mathematical Formulation of the Fragment Molecular Orbital Method book January 2011
The Effective Fragment Potential Method:  A QM-Based MM Approach to Modeling Environmental Effects in Chemistry journal January 2001
Perturbation theory of three-body exchange nonadditivity and application to helium trimer journal January 2000
Theoretical predictions suggest carbon dioxide phases III and VII are identical journal January 2017
Comparison of Intermolecular Interaction Energies from SAPT and DFT Including Empirical Dispersion Contributions journal October 2011
Assessing Many-Body Effects of Water Self-Ions. II: H 3 O + (H 2 O) n Clusters journal July 2019
Natural population analysis journal July 1985
Fragment-Based Approaches for Supramolecular Interaction Energies: Applications to Foldamers and Their Complexes with Anions journal November 2018
Fermi resonance in solid CO 2 under pressure journal February 2013
Determination of the absolute configuration of chiral molecules via density functional theory calculations of vibrational circular dichroism and optical rotation: The chiral alkane D3-anti-trans-anti-trans-anti-trans-perhydrotriphenylene journal February 2007
Analytic gradient for the QM/MM-Ewald method using charges derived from the electrostatic potential: Theory, implementation, and application to ab initio molecular dynamics simulation of the aqueous electron journal April 2019
Crossover from melting to dissociation of CO2 under pressure: Implications for the lower mantle journal September 2011
QM/MM: What Have We Learned, Where Are We, and Where Do We Go from Here? journal May 2007
A Simple Correction for Nonadditive Dispersion within Extended Symmetry-Adapted Perturbation Theory (XSAPT) journal August 2018
The Use of Many-Body Expansions and Geometry Optimizations in Fragment-Based Methods journal July 2014
Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals journal October 2014
Scalable Electron Correlation Methods I.: PNO-LMP2 with Linear Scaling in the Molecular Size and Near-Inverse-Linear Scaling in the Number of Processors journal January 2015
Ab initio molecular dynamics with intramolecular noncovalent interactions for unsolvated polypeptides journal January 2016
Fragment molecular orbital method: application to polypeptides journal March 2000
Virtual Orbital Many-Body Expansions: A Possible Route towards the Full Configuration Interaction Limit journal September 2017
Harnessing desktop computers for ab initio calculation of vibrational IR/Raman spectra of large molecules journal November 2018
Ab initio molecular dynamics of liquid water using embedded-fragment second-order many-body perturbation theory towards its accurate property prediction journal September 2015
Analytic second derivatives for the efficient electrostatic embedding in the fragment molecular orbital method journal September 2018
Scalable Electron Correlation Methods. 3. Efficient and Accurate Parallel Local Coupled Cluster with Pair Natural Orbitals (PNO-LCCSD) journal July 2017
Hybrid Distributed/Shared Memory Model for the RI-MP2 Method in the Fragment Molecular Orbital Framework journal September 2019
A generalized many-body expansion and a unified view of fragment-based methods in electronic structure theory journal August 2012
An Efficient Implementation of the Generalized Energy-Based Fragmentation Approach for General Large Molecules journal August 2010
Energy benchmarks for water clusters and ice structures from an embedded many-body expansion journal September 2013
Theoretical Study of Protein–Ligand Interactions Using the Molecules-in-Molecules Fragmentation-Based Method journal August 2018
Combining Quantum Mechanics Methods with Molecular Mechanics Methods in ONIOM journal May 2006
Understanding the many-body expansion for large systems. I. Precision considerations journal July 2014
Assessment of the Performance of the M05−2X and M06−2X Exchange-Correlation Functionals for Noncovalent Interactions in Biomolecules journal November 2008
Accuracy of finite-difference harmonic frequencies in density functional theory journal May 2017
The Fragment Molecular Orbital Method for Geometry Optimizations of Polypeptides and Proteins journal April 2007
Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method journal October 2014
Efficient and Accurate Fragmentation Methods journal May 2014
An efficient implementation of the “cluster-in-molecule” approach for local electron correlation calculations journal August 2006
Accurate Prediction of Lattice Energies and Structures of Molecular Crystals with Molecular Quantum Chemistry Methods journal December 2014
Many-Body Energy Decomposition with Basis Set Superposition Error Corrections journal April 2017
Periodic boundary conditions for QM/MM calculations: Ewald summation for extended Gaussian basis sets journal December 2013
Assessment of Fragmentation Strategies for Large Proteins Using the Multilayer Molecules-in-Molecules Approach journal February 2018
The variational explicit polarization potential and analytical first derivative of energy: Towards a next generation force field journal June 2008
2-body:Many-body QM:QM study of structures, energetics, and vibrational frequencies for microhydrated halide ions text January 2018
Calculating excited states of molecular aggregates by the renormalized excitonic method text January 2013