- Vibronic spectra in Gaussian 09 Rev. A02 [PDF]
These basis sets are provided in the “Gaussian basis set”
SNS basis sets
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.
N07 basis sets
- N07D for B3LYP
- (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 PBE0
- (Accurate and feasible computations of structural and magnetic properties of large free radicals: The PBE0/N07D model, Chemical Physics Letters, 454, 139-143 (2008))
- N07T for B3LYP
- N07Tdiff for B3LYP