The Theoretical Spectral Database of Polycyclic Aromatic Hydrocarbons was developed in collaboration by G. Malloci and G. Mulas (in the astrochemistry group of the Astronomical Observatory of Cagliari) and C. Joblin (formerly in the CNRS-CESR, which is now part of CNRS-IRAP, the Research Institute in Astrophysics and Planetology, http://www.irap.omp.eu, in Toulouse). The database includes (electronic) ground state configurations (geometries, energetics, vibrational analyses) and electronic photo-absorption cross-sections of (currently) 40 polycyclic aromatic hydrocarbons (PAHs) and 10 carbon clusters in 4 charge states.
All properties were computed using quantum chemistry techniques (primarily static and time-dependent Density Functional Theory) in a homogeneous way, suitable for end-to-end astronomical modelling of the photophysics of PAHs in space.
Methodology for data-
All data in the database were computed using primarily static and time-dependent Density Functional Theory. In particular, ground state properties (minimum energy configuration, energetics, vibrational analyses) were computed using mainly the NWChem [http://www.nwchem-sw.org/], Gaussian (http://www.gaussian.com) and Turbomole [http://www.cosmologic.de/turbomole/home.html] quantum chemistry codes, with different exchange-correlation functionals and Gaussian basis sets. Electronic photoabsorption spectra were instead mostly computed using the real-time real-space TD-DFT implementation in the Octopus [http://www.tddft.org/programs/octopus/wiki/index.php/Main_Page] code. For some species, complementary TD-DFT calculations performed using the frequency space implementations in Turbomole, NWChem and Gaussian are also available. For all data made available we have, and make available upon request, the original input and output files of the runs with which they were obtained, to ensure total reproducibility.
While all data presently in the database have been obtained (and validated) by the INAF-OAC and/or CNRS-IRAP groups, we are open to include data from third parties, pending scientific validation by the database maintainers, provided they comply with our policy (original input and output files must be available).
Scientific manager: Giuliano Malloci (giuliano.malloci[at]dsf.unica.it)
Technical manager: Andrea Saba (asaba[at]oa-cagliari.inaf.it), Thierry Louge (thierry.louge[at]irap.omp.eu)