In the following you will find:
Matteo Piccardo, Vincenzo Barone, Local implementation of Chem3d.js maintained by Daniele LicariGo to Database
These basis sets are provided in the 'Gaussian basis set'
The double-ζ SNSD basis set has been constructed from the polarized double-ζ N07D basis set by consistently including diffuse s functions on all atoms, and one set of diffuse polarized functions (d on heavy atoms and p on hydrogens).
This basis set allows cost-effective prediction of a broad range of spectroscopic properties, including electron-spin resonance (ESR), vibrational (IR, Raman, VCD) and electronic (absorption, emission, ECD) spectra.SNSD SNST
(V. Barone, P. Cimino, E. Stendardo, Development and Validation of the B3LYP/N07D Computational Model for Structural Parameter and Magnetic Tensors of Large Free Radicals, Journal of Chemical Theory and Computation, 4, 751-764 (2008))N07D for B3LYP N07T for B3LYP N07Tdiff for B3LYP
(V. Barone, P. Cimino, Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model, Chemical Physics Letters, 454, 139-143 (2008))N07D PBE0
NOTE: For the AMBER force field parameters for nitroxides, 1-4 intramolecular non-bonded interactions were scaled according to AMBER default values (0.5 for LJ and 0.833 for charge intereactions)
Vibronic spectra in Gaussian 09 Rev. A02Download PDF
Accademia delle Scienze di Torino - 1 Feb 2018Download Presentation