Spartan'16 Release Notes

Known Issues

  1. Empirical Corrections for proton and 19F NMR chemical shifts have not been implemented for the B3LYP or ωB97X-D, they remain available from the EDF2 model.

  2. A new shared-memory implementation for parallel calculations has been implemented. At initial release this is not yet available for frequencies from DFT models.

  3. A multi-step post-mechanics procedure for conformational analysis is being developed. At initial release conformational analysis is only available from Molecular Mechanics models. While not necessarily recommended, it is possible to use post-mechanics models, accessing the same procedures available in previous versions of Spartan.

    To do so, with either Equilibrium Conformer or Conformer Distribution specified, type the following keywords into the Options line of the Calculations dialogue: MODEL followed by a space " " BASISSET (where applicable) followed by a space " " SINGLESTEP. Where values for MODEL are one of the available computational models, values for BASISSET are one of the available basis sets , and the keyword SINGLESTEP specifies the conformational analysis from post-mechanics procedures available from the previous release (Spartan'14).

    For example:

Version 1.0.0

Changes from Spartan'14

Last modified: Thu May 19 19:50:12 GMT 2016