Optimizes the geometries of lanthanide containing systems such as complexes, solids, MOFs, for any of the fifteen lanthanide trications, from La(III) to Lu(III), with either RM1 or the Sparkle Model, within MOPAC.
Obtains singlet and triplet excited state energies for the lanthanide containing systems, from INDO/S-CIS ORCA calculations.
From the experimental emission spectrum, calculate:
- Judd-Ofelt intensity parameters;
- Radiative and nonradiative emission rates;
- Quantum efficiency.
From theoretical photophysics calculations, obtains:
- Judd-Ofelt intensity parameters;
- Energy transfer and back transfer rates;
- Distance from the donor to the acceptor centers of the energy transfer process;
- Radiative and nonradiative emission rates;
- Quantum efficiency;
- Overall quantum yield.
The main function is to enable visualization of the structures and molecular orbitals calculated using the ORCA program.
Converts files of various formats to one another, such as form a MOPAC output file it generates a ORCA input file for INDO/S-CIS calculations, etc.
