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The new open-source responsefun package simplifies calculating molecular response properties using algebraic diagrammatic construction (ADC) and intermediate state representation (ISR). This tool enables direct computation of properties like hyperpolarizability tensors and three-photon absorption.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Molecular spectroscopy

Background:

  • Calculating molecular response properties is crucial for understanding chemical and physical phenomena.
  • Existing methods can be computationally intensive and complex to implement.
  • The algebraic diagrammatic construction (ADC) framework offers a systematic approach to electron correlation.
  • The intermediate state representation (ISR) provides an efficient way to handle excited states.

Purpose of the Study:

  • To introduce the open-source responsefun package for computing molecular response properties.
  • To provide a user-friendly interface for applying ADC/ISR methods.
  • To enable the calculation of complex molecular properties using symbolic input.

Main Methods:

  • Development of the open-source responsefun package.
  • Implementation of a universally applicable procedure within the ADC framework.
  • Exploitation of the intermediate state representation (ISR) approach.
  • Utilization of symbolic mathematics for translating sum-over-states (SOS) expressions.
  • Integration with the adcc Python/C++ module for excited state calculations.

Main Results:

  • The responsefun package successfully computes molecular response properties.
  • Symbolic SOS expressions are automatically translated into ADC/ISR formulations.
  • The package facilitates direct evaluation of specified response properties.
  • First-ever ADC/ISR calculations of second-order hyperpolarizability tensors and three-photon-absorption matrix elements were performed.

Conclusions:

  • The responsefun package offers a powerful and accessible tool for computational chemists.
  • It simplifies the computation of molecular response properties, enabling new research avenues.
  • The presented ADC/ISR calculations demonstrate the package's capability for advanced property evaluation.