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Volumn 180, Issue 12, 2009, Pages 2544-2549
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SCELib3.0: The new revision of SCELib, the parallel computational library of molecular properties in the Single Center Approach
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Author keywords
Electron molecule scattering; SCE molecular properties; Single Center Expansion Library
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Indexed keywords
AB INITIO;
ANGULAR COORDINATES;
ARBITRARY GEOMETRY;
ASYMPTOTIC BEHAVIORS;
ATOMIC BASIS FUNCTIONS;
BASIS FUNCTIONS;
CATALOGUE IDENTIFIERS;
CENTER OF MASS;
CHARGED PROJECTILES;
CO-PROCESSORS;
COMPUTATIONAL LIBRARIES;
COMPUTER PROGRAM;
COMPUTER TIME;
DISK FILES;
DISTRIBUTED PROGRAM;
DRUG DESIGN;
EFFECTIVE CORE POTENTIAL;
ELECTRON DENSITIES;
ELECTRON-MOLECULE SCATTERING;
ELECTROSTATIC POTENTIALS;
EXECUTION TIME;
GAUSSIAN-TYPE ORBITALS;
GAUSSIANS;
GPU IMPLEMENTATION;
GRID SIZE;
HARTREE-FOCK SOLUTIONS;
IMPINGING ELECTRONS;
INNER-SHELL ELECTRONS;
INTEL ITANIUM2;
INTERACTION POTENTIALS;
IRELAND;
LINEAR COMBINATIONS;
MANY-CORE COMPUTING;
MEMORY MAP;
MOLECULAR AXIS;
MOLECULAR POLARIZABILITIES;
MOLECULAR PROPERTIES;
MOLECULAR SYSTEMS;
MOLECULAR TARGETS;
OPERATING CONDITION;
OPERATING SYSTEMS;
OPTERON;
OVERALL EFFICIENCY;
PARALLEL EXECUTIONS;
PARALLEL MODELS;
POLYATOMIC MOLECULAR SYSTEM;
PORTLAND GROUPS;
PRODUCTION RUN;
PROGRAMMING LANGUAGE;
READING FUNCTIONS;
REAL NUMBER;
RUN TIME PARAMETERS;
RUNNING TIME;
SCE MOLECULAR PROPERTIES;
SINGLE CENTER EXPANSION LIBRARY;
SOLUTION METHODS;
STANDARD ORIENTATIONS;
SYMMETRY PLANES;
TECHNOLOGICAL ADVANCES;
TEST DATA;
WALLINGFORD;
CARRIER CONCENTRATION;
CESIUM;
COMPUTATIONAL METHODS;
COMPUTER GRAPHICS EQUIPMENT;
COMPUTER SCIENCE;
CORROSION PREVENTION;
DESCRIBING FUNCTIONS;
DISKS (STRUCTURAL COMPONENTS);
ELECTRON DENSITY MEASUREMENT;
ELECTRONS;
ELECTROSTATICS;
HAFNIUM;
MOLECULAR ELECTRONICS;
MOLECULAR ORIENTATION;
MOLECULES;
NUMBER THEORY;
PARALLEL ARCHITECTURES;
POINT GROUPS;
PROGRAM COMPILERS;
QUANTUM THEORY;
RANDOM ACCESS STORAGE;
SCATTERING;
SHAPE MEMORY EFFECT;
SODIUM;
SOLAR CONCENTRATORS;
STANDARDS;
TEST FACILITIES;
COMPUTER OPERATING SYSTEMS;
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EID: 70350591262
PISSN: 00104655
EISSN: None
Source Type: Journal
DOI: 10.1016/j.cpc.2009.07.009 Document Type: Article |
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Times cited : (44)
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References (21)
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