MULTISPEC program
Description: Program for determining in the gas-phase the cross sections of absorption and stimulated emission, and the spontaneous emission and transient absorption spectra, with multiconfigurational quantum chemistry.
Authors: Sebastian Sitkiewicz, Javier Carmona-García, Luis Cerdán 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
MULTISPECSOL program
Description: Program for determining molar extinction coefficients and emission spectra of chromophores in condensed phases (solution, interfaces or surfaces, protein or nucleic acids embeddings, etc.) 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