Spartan’16 Release Notes
Known Issues
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.

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

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:
PM3 SINGLESTEP specifies use of the Semi-Empirical PM3 model in place of MMFF.
HF 3-21G SINGLESTEP specifies the use of Hartree-Fock model with the 3-21G basis set in place of MMFF.
B3LYP 6-31G* SINGLESTEP specifies the use of the density functional model B3LYP with the 6-31G* basis set in place of MMFF.
WB97X-D 6-31G** SINGLESTEP specifies the use of the density functional model ωB97X-D with the 6-31G** basis set in place of MMFF.

Version 2.0.0
Initial release of Spartan’16 Parallel Suite for Linux.
MMFF94 geometry optimizations behave better when some dihedrals have near-linear internal angles.
The deprecated FREQSCALE is now correctly ignored in the GUI
Improvements in conformation searching; improved optimization, improved pruning which ignored some “good” conformers.
The SMD solvation method is now available through the SOLVENT=SMD:WATER and POSTSOLVENT=SMD:WATER keywords.
Can now instruct Conformer Distribution to keep only the lowest ‘N’ energy conformers with the keyword combination: CONFSKEPT=N FILTERBY=ENERGYONLY.
Support of Remote Desktop under Windows OS.
Improved support for Comma-Separated-Values file format.
Improved support for image capture via Save Image As menu entry.
(Mac Only) Searching the CSD (2016,2017) databases is now enabled (requires CCDC license/installation).
(Mac Only) “Full Screen” display via the Mac OS green button in the window header is now supported. 

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