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Software

MULTISPEC program

Description: Program for determining gas-phase absorption and emission cross sections with multiconfigurational quantum chemistry

Authors: Sebastian Sitkiewicz, Javier Carmona-García and Daniel Roca-Sanjuán

Status: Currently under development; in case you are interested in it, please contact qcexval@uv.es

Features:

  • Absorption and emission band shapes involving highly multiconfigurational excited electronic states
  • Neutral, charged and radical molecules with all type of atoms from the periodic table
  • Spin free and spin-orbit electronic states
  • Relativistic effects
  • All-electron or electron-core potential basis sets
  • No vibronic couplings
  • Quantum Wigner sampling of nuclear geometries

Example:

Sunlight absorption cross sections of atmospheric HgBr2 (Fig. 1)

  • ANO-RCC-VTZP basis set
  • 3rd-order Douglas, Kroll and Hell Hamiltonian
  • MS-CASPT2; active orbitals and electrons: [Hg: 6s+6p] [Br: 4p]
  • 160 spin-orbit electronic states
Fig. 1: Calculated and experimental cross section of gas-phase HgBr2 (see Saiz-Lopez et al., Nat. Comm. 2018, 9, 4796 and Sitkiewicz et al., Phys. Chem. Chem. Phys. 2019, 21, 455).

MULTISPECSOL program

Description: Program for determining absorption and emission absorptivities in solution and gas-solvent interfaces with multiconfigurational quantum chemistry

Authors: Ana Borrego-Sánchez, Madjid Zemmouche and Daniel Roca-Sanjuán

Status: Currently under development; in case you are interested in it, please contact qcexval@uv.es

Features:

  • Includes all features of MULTISPEC
  • All type of species (neutral, charged, radicals) in solution and gas-solvent interface

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