Higher-order correlated calculations based on fragment molecular orbital scheme

Counterpoise-corrected interaction energy analysis based on the fragment molecular orbital scheme

(2011) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Molecules-in-Molecules: An Extrapolated Fragment-Based Approach for Accurate Calculations on Large Molecules and Materials

(2011) Nicholas J. Mayhall et al.   Journal of Chemical Theory and Computation

Acceleration of fragment molecular orbital calculations with Cholesky decomposition approach

(2010) Yoshio Okiyama et al.   CHEMICAL PHYSICS LETTERS

Large-scale FMO-MP3 calculations on the surface proteins of influenza virus, hemagglutinin (HA) and neuraminidase (NA)

(2010) Yuji Mochizuki et al.   CHEMICAL PHYSICS LETTERS

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Theoretical models incorporating electron correlation

(2010) John A. Pople et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Cholesky decomposition-based definition of atomic subsystems in electronic structure calculations

(2010) Alfredo M. J. Sánchez de Merás et al.   JOURNAL OF CHEMICAL PHYSICS

Linear scaling coupled cluster method with correlation energy based error control

(2010) Marcin Ziółkowski et al.   JOURNAL OF CHEMICAL PHYSICS

Logarithm second-order many-body perturbation method for extended systems

(2010) Yu-ya Ohnishi et al.   JOURNAL OF CHEMICAL PHYSICS

MPI/OpenMP Hybrid Parallel Algorithm for Hartree−Fock Calculations

(2010) Kazuya Ishimura et al.   Journal of Chemical Theory and Computation

Parallel Calculation of CCSDT and Mk-MRCCSDT Energies

(2010) Eric Prochnow et al.   Journal of Chemical Theory and Computation

Combined Quantum Mechanical and Molecular Mechanical Methods for Calculating Potential Energy Surfaces: Tuned and Balanced Redistributed-Charge Algorithm

(2010) Bo Wang et al.   Journal of Chemical Theory and Computation

Divide and Conquer Hartree−Fock Calculations on Proteins

(2010) Xiao He et al.   Journal of Chemical Theory and Computation

Designing a Scalable Fault Tolerance Model for High Performance Computational Chemistry: A Case Study with Coupled Cluster Perturbative Triples

(2010) Hubertus J. J. van Dam et al.   Journal of Chemical Theory and Computation

Improved Design of Orbital Domains within the Cluster-in-Molecule Local Correlation Framework: Single-Environment Cluster-in-Molecule Ansatz and Its Application to Local Coupled-Cluster Approach with Singles and Doubles†

(2010) Wei Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Utilizing high performance computing for chemistry: parallel computational chemistry

(2010) Wibe A. de Jong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Accurate Theoretical Chemistry with Coupled Pair Models

(2009) Frank Neese et al.   ACCOUNTS OF CHEMICAL RESEARCH

Fragment molecular orbital calculation using the RI-MP2 method

(2009) Takeshi Ishikawa et al.   CHEMICAL PHYSICS LETTERS

Scaled MP3 Non-Covalent Interaction Energies Agree Closely with Accurate CCSD(T) Benchmark Data

(2009) Michal Pitoňák et al.   CHEMPHYSCHEM

A combined effective fragment potential–fragment molecular orbital method. I. The energy expression and initial applications

(2009) Dmitri G. Fedorov et al.   JOURNAL OF CHEMICAL PHYSICS

High-performance ab initio density matrix renormalization group method: Applicability to large-scale multireference problems for metal compounds

(2009) Yuki Kurashige et al.   JOURNAL OF CHEMICAL PHYSICS

Rethinking linearized coupled-cluster theory

(2009) Andrew G. Taube et al.   JOURNAL OF CHEMICAL PHYSICS

Parallel implementation of the equation-of-motion coupled-cluster singles and doubles method and application for radical adducts of cytosine

(2009) Tomasz Kuś et al.   JOURNAL OF CHEMICAL PHYSICS

Local correlation calculations using standard and renormalized coupled-cluster approaches

(2009) Wei Li et al.   JOURNAL OF CHEMICAL PHYSICS

Approximating quantum many-body intermolecular interactions in molecular clusters using classical polarizable force fields

(2009) Gregory J. O. Beran   JOURNAL OF CHEMICAL PHYSICS

Multicore Parallelization of Kohn−Sham Theory

(2009) Christopher J. Woods et al.   Journal of Chemical Theory and Computation

Fully Automated Incremental Evaluation of MP2 and CCSD(T) Energies: Application to Water Clusters

(2009) Joachim Friedrich et al.   Journal of Chemical Theory and Computation

Theoretical study of the prion protein based on the fragment molecular orbital method

(2009) Takeshi Ishikawa et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Explicit Polarization (X-Pol) Potential Using ab Initio Molecular Orbital Theory and Density Functional Theory†

(2009) Lingchun Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Possibility of Mutation Prediction of Influenza Hemagglutinin by Combination of Hemadsorption Experiment and Quantum Chemical Calculation for Antibody Binding

(2009) Kazutomo Takematsu et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Accurate Methods for Large Molecular Systems†

(2009) Mark S. Gordon et al.   JOURNAL OF PHYSICAL CHEMISTRY B

The effect of approximating some molecular integrals in coupled-cluster calculations: fundamental frequencies and rovibrational spectroscopic constants for isotopologues of cyclopropenylidene

(2009) Timothy J. Lee et al.   MOLECULAR PHYSICS

Density fitting with auxiliary basis sets from Cholesky decompositions

(2009) Thomas Bondo Pedersen et al.   THEORETICAL CHEMISTRY ACCOUNTS

Large-scale parallel calculations with combined coupled cluster and molecular mechanics formalism: Excitation energies of zinc–porphyrin in aqueous solution

(2008) Peng-Dong Fan et al.   CHEMICAL PHYSICS LETTERS

Large scale FMO-MP2 calculations on a massively parallel-vector computer

(2008) Yuji Mochizuki et al.   CHEMICAL PHYSICS LETTERS

Theoretical analysis of binding specificity of influenza viral hemagglutinin to avian and human receptors based on the fragment molecular orbital method

(2008) Tatsunori Iwata et al.   COMPUTATIONAL BIOLOGY AND CHEMISTRY

Stability conditions for the coupled cluster equations

(2008) Péter Szakács et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Parallel implementation of electronic structure energy, gradient, and Hessian calculations

(2008) V. Lotrich et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled cluster calculations for static and dynamic polarizabilities of C60

(2008) Karol Kowalski et al.   JOURNAL OF CHEMICAL PHYSICS

Hartree–Fock calculations with linearly scaling memory usage

(2008) Elias Rudberg et al.   JOURNAL OF CHEMICAL PHYSICS

Implementation and performance of a domain-specific basis set incremental approach for correlation energies: Applications to hydrocarbons and a glycine oligomer

(2008) Joachim Friedrich et al.   JOURNAL OF CHEMICAL PHYSICS

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations

(2008) Masato Kobayashi et al.   JOURNAL OF CHEMICAL PHYSICS

The limits of local correlation theory: Electronic delocalization and chemically smooth potential energy surfaces

(2008) Joseph E. Subotnik et al.   JOURNAL OF CHEMICAL PHYSICS

Fast electron correlation methods for molecular clusters without basis set superposition errors

(2008) Muneaki Kamiya et al.   JOURNAL OF CHEMICAL PHYSICS

Efficient Parallel Implementation of the CCSD External Exchange Operator and the Perturbative Triples (T) Energy Calculation

(2008) Tomasz Janowski et al.   Journal of Chemical Theory and Computation

Quantum chemistry in parallel with PQS

(2008) Jon Baker et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

How Accurate Can a Force Field Become? A Polarizable Multipole Model Combined with Fragment-wise Quantum-Mechanical Calculations

(2008) Pär Söderhjelm et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Parallel Calculation of CCSD and CCSD(T) Analytic First and Second Derivatives

(2007) Michael E. Harding et al.   Journal of Chemical Theory and Computation