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Advanced concepts in electronic structure (ACES) software programs
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DOI：10.1063/5.0002581.png)
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Abstract
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The advanced concepts in electronic structure (ACES) programs are products of the Bartlett research group at the University of Florida. They consist of ACES II, which is serial, and ACES III and Aces4, which are massively parallel. All three programs are publically available free of charge. The focus of the ACES implementations is coupled cluster theory and many-body-perturbation theory. We give an overview of the ACES programs, discuss the many features of the program systems, and document the number of benchmarks.
Keywords:
MOTION COUPLED-CLUSTER
BODY PERTURBATION-THEORY
HARMONIC VIBRATIONAL FREQUENCIES
CONNECTED TRIPLE EXCITATIONS
ANALYTIC ENERGY DERIVATIVES
FULL CCSDT MODEL
OPEN-SHELL
EXCITED-STATES
EQUILIBRIUM GEOMETRIES
PHOTOELECTRON-SPECTRUM
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