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MPQC

Known as: Massively Parallel Quantum Chemistry 
MPQC (Massively Parallel Quantum Chemistry) is an ab initio computational chemistry software program. Three features distinguish it from other… 
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17 relations
Ab initio quantum chemistry methodsC++Computational chemistryDebian

Papers overview

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2018
2018
Exploration of Reduced Scaling Formulation of Equation of Motion Coupled-Cluster Singles and Doubles Based on State-Averaged Pair Natural Orbitals
A reduced-complexity variant of equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) method is formulated in terms… 
2015
2015
Development of massively parallel quantum chemistry program SMASH
A massively parallel program for quantum chemistry calculations SMASH was released under the Apache License 2.0 in September 2014… 
Review
2011
Review
2011
Analysis of Diamondoid Mechanosynthesis Tooltip Pathologies Generated via a Distributed Computing Approach
The results of a combined molecular dynamics/quantum chemistry pathology study of previously reported organic (diamondoid… 
2008
2008
ANALYSIS OF EXECUTION TIME AND ITS COMPONENTS IN PARALLEL ESTIMATION OF ADDITIVE RELATIONSHIP COEFFICIENTS
Real execution time changed from ca. 13500s to ca. 2500s (2800s*), total CPU time - from ca. 13400s to ca. 18400s (20500s*), Real… 
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