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Journal of Chemical Physics, ISSN 0021-9606, 11/2004, Volume 121, Issue 20, pp. 9793 - 9802
A simplified approach to treating the electron correlation energy is suggested in which only the alpha-beta component of the second order Moller-Plesset energy... 
PERTURBATION-THEORY | HYDROGEN | WAVE-FUNCTIONS | CONSISTENT BASIS-SETS | KINETICS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL THEORY | MP2 | PREDICTION | MOLECULES | Models, Theoretical | Molecular Structure | Algorithms | Electrons
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 06/2007, Volume 111, Issue 24, pp. 5314 - 5326
Two modifications of the perturbative doubles correction to configuration interaction with single substitutions (CIS(D)) are suggested, which are excited state... 
SPIN | APPROXIMATIONS | RESOLUTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | IMPLEMENTATION | CHEMISTRY, PHYSICAL | BASIS-SETS | DENSITY-FUNCTIONAL THEORY | MOLECULAR-ORBITAL THEORY | GRADIENT | ELECTRONICALLY EXCITED-STATES | MP2 ENERGY | Substitution reactions | Spin coupling | Research | Analysis | Excited state chemistry
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 04/2017, Volume 38, Issue 11, pp. 830 - 841
In this work, the effect of oversubscription is evaluated, via calling 2n, 3n, or 4n processes for n physical cores, on semi‐direct MP2 energy and gradient... 
oversubscription | energy savings | semi‐direct algorithms | multithreading | MP2 | semi-direct algorithms | CODE | NWCHEM | IMPLEMENTATION | CPU | BASIS-SETS | GPU | CHEMISTRY, MULTIDISCIPLINARY
Journal Article
PHYSICAL CHEMISTRY CHEMICAL PHYSICS, ISSN 1463-9076, 04/2017, Volume 19, Issue 15, pp. 9798 - 9805
In this contribution, we discuss how reaction energy benchmark sets can automatically be created from arbitrary atomization energy databases. As an example,... 
BODY PERTURBATION-THEORY | DENSITY FUNCTIONALS | JANAF THERMOCHEMICAL TABLES | COMPONENT-SCALED MP2 | ORGANIC-COMPOUNDS | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | THEORETICAL THERMOCHEMISTRY | CONNECTIVITY-BASED HIERARCHY | MOLECULAR-ORBITAL THEORY | ELECTRONIC-STRUCTURE THEORY | ALTERNATIVE APPROACH
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2008, Volume 128, Issue 19, pp. 194104 - 194104-15
ACES III is a newly written program in which the computationally demanding components of the computational chemistry code ACES II [ J. F. Stanton , Int. J.... 
MP2 ENERGIES | MANY-BODY METHODS | WAVE-FUNCTIONS | ARRAY FILES | COUPLED-CLUSTER SINGLES | PRODUCT DECOMPOSITION APPROACH | PLESSET PERTURBATION-THEORY | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | COMPUTATIONAL CHEMISTRY | HARTREE-FOCK | TRIPLE EXCITATIONS
Journal Article
Journal of Computational Chemistry, ISSN 0192-8651, 03/2017, Volume 38, Issue 8, pp. 489 - 507
A massively parallel algorithm of the analytical energy gradient calculations based the resolution of identity Møller–Plesset perturbation (RI‐MP2) method from... 
RI‐MP2 | geometry optimization | massively parallel algorithm | NTChem | K computer | analytical energy gradient | RI-MP2 | QUANTUM-CHEMISTRY CALCULATIONS | APPROXIMATION | ELECTRONIC-STRUCTURE CALCULATIONS | CHEMISTRY, MULTIDISCIPLINARY | CONDENSED-PHASE | INTEGRALS | BASIS-SETS | EFFICIENT | DERIVATIVES
Journal Article
Computational and Theoretical Chemistry, ISSN 2210-271X, 04/2014, Volume 1034, pp. 7 - 16
The fragment molecular orbital (FMO) method can calculate the electronic structure of macromolecules such as DNA by dividing them into several fragments and... 
Fragment molecular orbital method | Molecular orbital | Polynucleotide | DNA | Interaction energy | MP2 | BASES | PROTEIN | SPIN | CHEMISTRY, PHYSICAL | ESTROGEN-RECEPTOR | STACKING | WATER | Phosphates | Genetic research | Information science | Analysis
Journal Article
Journal of Chemical Theory and Computation, ISSN 1549-9618, 10/2018, Volume 14, Issue 10, pp. 5203 - 5219
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 05/2003, Volume 118, Issue 20, pp. 9095 - 9102
A simple modification of second-order Moller-Plesset perturbation theory (MP2) to improve the description of molecular ground state energies is proposed. The... 
APPROXIMATION | DIMER | BEHAVIOR | AB-INITIO | ENTHALPIES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | EXCHANGE | GAUSSIAN-BASIS SETS | STANDARD | RI-MP2 | ELECTRON CORRELATION
Journal Article
The Journal of Physical Chemistry A, ISSN 1089-5639, 10/2011, Volume 115, Issue 41, pp. 11179 - 11186
A comparative analysis of the intermolecular energy for a data set including 60 molecular crystals with a large variety of functional groups has been carried... 
PERTURBATION-THEORY | BASE-PAIRS | DFT | DATABASE | THERMOCHEMISTRY | AB-INITIO | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | CHEMISTRY, PHYSICAL | BINDING | LATTICE ENERGIES | HALOGEN BOND | MP2 | Measurement | Usage | Intermolecular forces | Growth | Perturbation (Mathematics) | Crystals | Density functionals | Molecular crystals | Atomic properties | Molecular orbitals | Research | Structure
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 03/2008, Volume 128, Issue 11, pp. 114102 - 114102-8
A novel method, designated as the density functional theory/coupled-cluster with single and double and perturbative triple excitation [DFT/CCSD(T)] correction... 
LONG-RANGE | BASE-PAIRS | APPROXIMATION | HYDROGEN-BOND | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | DENSITY-FUNCTIONAL-THEORY | CORRELATED CALCULATIONS | CHEMISTRY, PHYSICAL | COUPLED-CLUSTER | BASIS-SET CONVERGENCE | MP2 | Thermodynamics | Quantum Theory | Models, Chemical | Computer Simulation | Benzene - chemistry | Models, Molecular | Dimerization
Journal Article
JOURNAL OF CHEMICAL PHYSICS, ISSN 0021-9606, 07/2004, Volume 121, Issue 2, pp. 737 - 750
An efficient method to compute analytical energy derivatives for local second-order Moller-Plesset perturbation energy is presented. Density fitting... 
TRIPLES CORRECTION T | INTEGRALS | AUXILIARY BASIS-SETS | LINEAR COMBINATION | WAVE-FUNCTIONS | CONFIGURATION-INTERACTION | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | ELECTRON CORRELATION METHODS | MP2 | COUPLED-CLUSTER THEORY | MOLECULES | Chemistry | Naturvetenskap | Natural Sciences | Kemi | Chemical Sciences
Journal Article
Crystal Growth & Design, ISSN 1528-7483, 12/2012, Volume 12, Issue 12, pp. 5873 - 5877
Building upon Desiraju’s concept of a supramolecular synthon, we have calculated cohesive energies and thermal stabilities of molecular systems related to the... 
DATABASE | MATERIALS SCIENCE, MULTIDISCIPLINARY | CRYSTALS | CRYSTALLOGRAPHY | HALOGEN | MODEL | CHEMISTRY, MULTIDISCIPLINARY | MP2 | MOLECULES
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 01/2013, Volume 138, Issue 4, p. 044102
We recently proposed a linear-scaling evaluation scheme for the second-order Moller-Plesset perturbation (MP2) energy based on the divide-and-conquer (DC)... 
QUANTUM-CHEMISTRY | ORBITAL METHOD | MOLECULAR TAILORING APPROACH | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | OPEN-SHELL SYSTEMS | CHEMISTRY, PHYSICAL | ELECTRONIC-STRUCTURE CALCULATIONS | DENSITY-FUNCTIONAL THEORY | HARTREE-FOCK | HIERARCHICAL PARALLELIZATION | DISTRIBUTED DATA INTERFACE | MP2 ENERGY
Journal Article
Journal of Chemical Physics, ISSN 0021-9606, 02/2012, Volume 136, Issue 8, pp. 084105 - 084105-6
The basis set convergence of energy differences obtained from the random phase approximation (RPA) to the correlation energy is investigated for a wide range... 
AUXILIARY BASIS-SETS | COMPLEXES | PHYSICS, ATOMIC, MOLECULAR & CHEMICAL | intramolecular forces | convergence of numerical methods | RPA calculations | NONCOVALENT INTERACTIONS | binding energy | isomerisation | MP2 | DENSITY FUNCTIONALS | extrapolation | electron correlations | DATABASE | organic compounds | COMPUTATION | RI-MP2
Journal Article
JOURNAL OF THE AMERICAN SOCIETY FOR MASS SPECTROMETRY, ISSN 1044-0305, 09/2017, Volume 28, Issue 9, pp. 1876 - 1888
Journal Article