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Electronic Structure of Atoms02:28

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An atom comprises protons and neutrons, which are contained inside the dense, central core called the nucleus, with electrons present around the nucleus. Taking into account the wave–particle duality of electrons and the uncertainty in position around the nucleus, quantum mechanics provides a more accurate model for the atomic structure. It describes atomic orbitals as the regions around the nucleus where electrons of discrete energy exist, characterized by four quantum...
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Electron configurations and orbital diagrams can be determined by applying the Aufbau principle (each added electron occupies the subshell of lowest energy available), Pauli exclusion principle (no two electrons can have the same set of four quantum numbers), and Hund’s rule of maximum multiplicity (whenever possible, electrons retain unpaired spins in degenerate orbitals).
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An atomic orbital represents the three-dimensional regions in an atom where an electron has the highest probability to reside. The radial distribution function indicates the total probability of finding an electron within the thin shell at a distance r from the nucleus. The atomic orbitals have distinct shapes which are determined by l, the angular momentum quantum number. The orbitals are often drawn with a boundary surface, enclosing densest regions of the cloud.
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An applied magnetic field causes loosely bound π-electrons in organic molecules to circulate, producing a local or induced diamagnetic field over a large spatial volume. As the molecules tumble in solution, the field generated by π-electrons in spherical substituents results in a zero net field. However, the net field generated by π-electrons in non-spherical substituents is not zero. The effect of this induced field depends on the orientation of the molecule with respect to B0,...
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Advanced concepts in electronic structure (ACES) software programs.

Ajith Perera1, Rodney J Bartlett1, Beverly A Sanders2

  • 1Quantum Theory Project, Department of Chemistry, University of Florida, Gainesville, Florida 32605, USA.

The Journal of Chemical Physics
|May 17, 2020
PubMed
Summary
This summary is machine-generated.

The Advanced Concepts in Electronic Structure (ACES) programs offer free, powerful computational tools for coupled cluster and many-body perturbation theory. These programs, including ACES II, III, and Aces4, are available for diverse research needs.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • The Bartlett research group at the University of Florida developed the Advanced Concepts in Electronic Structure (ACES) programs.
  • These programs are essential tools for advanced computational chemistry research.

Purpose of the Study:

  • To provide an overview of the ACES program suite.
  • To detail the features and capabilities of ACES II, ACES III, and Aces4.
  • To document benchmark results for performance evaluation.

Main Methods:

  • Overview of ACES II (serial) and ACES III/Aces4 (massively parallel).
  • Focus on implementations of coupled cluster theory.
  • Focus on implementations of many-body perturbation theory.

Main Results:

  • All ACES programs are publicly available free of charge.
  • The ACES suite offers a range of functionalities for electronic structure calculations.
  • Benchmark results demonstrate the performance of the ACES programs.

Conclusions:

  • The ACES programs provide robust and accessible computational resources for the quantum chemistry community.
  • The availability and features of ACES facilitate advanced research in coupled cluster and many-body perturbation theory.
  • The documented benchmarks support the utility and efficiency of these electronic structure programs.