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eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods.

Sarai D Folkestad1, Eirik F Kjønstad1, Rolf H Myhre1

  • 1Department of Chemistry, Norwegian University of Science and Technology, NO-7491 Trondheim, Norway.

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Summary
This summary is machine-generated.

The eT program offers advanced open-source computational chemistry tools for electronic structure calculations, including coupled cluster and multilevel methods for accurate molecular property predictions.

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Area of Science:

  • Computational Chemistry
  • Quantum Chemistry
  • Electronic Structure Theory

Background:

  • Coupled cluster (CC) methods are essential for accurate electronic structure calculations.
  • Multilevel approaches combine different methods to balance accuracy and computational cost.
  • Existing software may lack comprehensive implementations of advanced CC and multilevel techniques.

Purpose of the Study:

  • Introduce the eT program, an open-source electronic structure package.
  • Highlight its capabilities in coupled cluster and multilevel methods.
  • Demonstrate its performance and utility for the scientific community.

Main Methods:

  • Efficient spin-adapted implementations for ground and excited singlet states.
  • Equation of motion (EOM) oscillator strengths for various CC models (CCS, CC2, CCSD, CC3).
  • Unique features: multilevel Hartree-Fock, multilevel CC2, real-time propagation, efficient CC3 oscillator strengths.
  • Cholesky decomposition algorithm for electronic repulsion integrals, ensuring error control.

Main Results:

  • The eT program provides robust implementations of advanced electronic structure methods.
  • Demonstrated performance through example calculations.
  • Offers unique capabilities not commonly found in other packages.

Conclusions:

  • The eT program is a valuable, open-source resource for electronic structure research.
  • Its availability, performance, and unique features make it a significant contribution to the computational chemistry community.
  • Expected to facilitate advancements in theoretical chemistry and molecular modeling.