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WFOT: A Wave Function Overlap Tool between Single- and Multi-Reference Electronic Structure Methods for Spectroscopy

Alessandro Loreti1, Victor Manuel Freixas2, Davide Avagliano1

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Summary

We developed a novel wave function overlap tool (WFOT) to assess electronic structure calculations. This tool enables accurate transient spectra simulations by comparing single- and multireference wave functions.

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Area of Science:

  • Computational chemistry
  • Quantum chemistry
  • Theoretical chemistry

Background:

  • Accurate electronic structure calculations are crucial for understanding molecular properties.
  • Comparing wave functions from different theoretical methods (single-reference vs. multireference) presents a challenge.

Purpose of the Study:

  • To introduce a novel diagnostic tool, the wave function overlap tool (WFOT).
  • To evaluate the overlap between wave functions computed at single-reference and multireference electronic structure levels.
  • To enable accurate simulations of molecular properties, such as transient spectra.

Main Methods:

  • The WFOT truncates single- and multireference wave functions to comparable expansions.
  • It maximizes molecular orbital overlap using a unitary transformation.
  • The tool is interfaced with the COBRAMM package for integration with quantum chemistry codes (Gaussian, NWChem, OpenMolcas).

Main Results:

  • The functionality of WFOT was demonstrated by calculating the transient spectrum of acetylacetone.
  • Excited state absorption signals were evaluated with multireference quality on top of single-reference dynamics simulations.
  • Semiautomatic spectra generation was achieved.

Conclusions:

  • WFOT provides a reliable method for evaluating wave function overlap between different theoretical levels.
  • The tool facilitates accurate simulations of molecular dynamics and spectroscopic properties.
  • WFOT has potential applications beyond transient absorption spectroscopy.