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Developing accurate computational methods for multicomponent systems is crucial. This study presents a flexible code for electronic structure calculations, yielding reliable positron affinities for various molecules.

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Area of Science:

  • Computational physics and chemistry
  • Quantum mechanics
  • Electronic structure theory

Background:

  • Accurately calculating correlation effects in electronic structure theory is challenging, especially for multicomponent systems.
  • Developing balanced methods to describe correlation contributions to energy differences is a significant hurdle.

Purpose of the Study:

  • To present a flexible computational code for multicomponent systems.
  • To generate trial wave functions for diffusion Monte Carlo (DMC) calculations.
  • To determine the positron affinity (PA) for various atomic and molecular systems.

Main Methods:

  • Utilized a flexible code for self-consistent field (SCF) and configuration interaction (CI) calculations.
  • Employed diffusion Monte Carlo (DMC) methods.
  • Calculated positron affinities for Be, Be2, Be4, Mg, CS2, and benzene.

Main Results:

  • Generated accurate trial wave functions for DMC calculations.
  • Obtained positron affinities (PAs) for the studied systems.
  • The calculated PAs show good agreement with existing literature values.

Conclusions:

  • The developed code provides a reliable tool for studying multicomponent systems.
  • The method is effective for calculating positron affinities.
  • The results contribute to the advancement of electronic structure theory for complex systems.