In the following you will find:
Matteo Piccardo, Vincenzo Barone, Local implementation of Chem3d.js maintained by Daniele LicariGo to Database
In the following you will find the force field files developed by our group. The files are formatted to be used with the GROMACS program (SoftwareX, 2015, 1-2, 19-25).
Additionally, the input molecule is provided in PDB format together with a brief description about the force field parameterization.Go 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