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iSPECTRON: A simulation interface for linear and nonlinear spectra with ab-initio quantum chemistry software.

Francesco Segatta1, Artur Nenov1, Daniel R Nascimento2

  • 1Dipartimento di Chimica Industriale "Toso Montanari", Università degli Studi di Bologna, Bologna, Italy.

Journal of Computational Chemistry
|February 8, 2021
PubMed
Summary

iSPECTRON is a new program that simplifies simulating and analyzing molecular spectroscopy. It processes quantum chemistry data to generate spectra, aiding researchers in understanding molecular behavior.

Keywords:
CASSCF/CASPT2TDDFTdisplaced harmonic oscillatorline-shape functionslinear and nonlinear optical spectroscopy simulation

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Area of Science:

  • Computational Chemistry
  • Spectroscopy
  • Quantum Chemistry

Background:

  • Simulating molecular spectroscopy requires integrating data from various quantum chemistry software.
  • Analyzing complex spectra, including vibronic and nonlinear types, demands specialized computational tools.

Purpose of the Study:

  • To introduce iSPECTRON, a versatile program for simulating and analyzing molecular linear and nonlinear spectroscopy.
  • To provide a user-friendly interface for processing quantum chemistry outputs and generating spectral data.

Main Methods:

  • iSPECTRON parses data from quantum chemistry packages (e.g., NWChem, OpenMolcas).
  • It generates input files for the Spectron code to simulate vibronic spectra using the displaced harmonic oscillator model.
  • The program analyzes spectra, including linear absorption, transient absorption, and 2D electronic spectra.

Main Results:

  • The capabilities of iSPECTRON were demonstrated by simulating the spectra of the pyrene molecule.
  • Calculations were performed using time-dependent density functional theory and RASSCF/RASPT2 methods.
  • Comparison of spectral simulations at different electronic structure theory levels was presented.

Conclusions:

  • iSPECTRON offers a comprehensive solution for molecular spectroscopy simulations.
  • The program facilitates the study of molecular excited states and dynamics.
  • iSPECTRON is available as open-source software for the scientific community.