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Updated: Oct 29, 2025

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
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An efficient Fock space multi-reference coupled cluster method based on natural orbitals: Theory, implementation, and

Soumi Haldar1, Achintya Kumar Dutta1

  • 1Department of Chemistry, Indian Institute of Technology Bombay, Powai, Mumbai 400076, India.

The Journal of Chemical Physics
|July 9, 2021
PubMed
Summary
This summary is machine-generated.

We developed a new computational method using natural orbitals for Fock space coupled-cluster calculations. This approach efficiently studies excited states, offering advantages over existing methods for complex electronic systems.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Coupled-cluster (CC) methods are powerful for electronic structure calculations.
  • Fock space (FS) coupled-cluster methods are suitable for studying systems with different numbers of electrons.
  • Accurate calculation of excited states remains computationally demanding.

Purpose of the Study:

  • To present a natural orbital-based implementation of the intermediate Hamiltonian Fock space coupled-cluster (IHFS CC) method.
  • To improve the efficiency and applicability of FS CC for excited state calculations.
  • To provide a computationally advantageous alternative to existing methods.

Main Methods:

  • Implementation of the intermediate Hamiltonian Fock space coupled-cluster method.
  • Inclusion of natural orbitals to optimize active space selection and reduce computational cost.
  • Application to the (1, 1) sector of Fock space.

Main Results:

  • The natural orbital-based IHFS CC method significantly reduces computational expense.
  • The method demonstrates excellent performance for valence, Rydberg, and charge-transfer excited states.
  • Charge transfer separability is preserved from the original IHFS CC method.

Conclusions:

  • The new natural orbital-based IHFS CC method offers significant computational advantages.
  • It is particularly beneficial for excited states dominated by single excitations compared to equation of motion coupled cluster.
  • This method provides an efficient and accurate tool for studying diverse excited states.