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
• 3^rd-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 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