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.

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:
   
   • 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.

Version 1.1.2

• Running NMR jobs with a different basis set than the energy/optimization step now functions better
• Toggling on/off constraints and/or frozen atoms between optimizations runs now correctly reset the redundant internal coordinates (avoiding a crash)
• (Mac Only) Problem with conformational building in saving scratch data causing slow down and mislabeled results fixed.
• (Mac Only) Supplementary basis set required by methods such as G4 now read correctly.
• NMR correction for isocyanide carbons now works correctly.
• (Mac Only)Fixed labeling of some charged atoms (N+,O-) in the 2D Builder.
• (Mac Only)Trash/Edit->Clear in the 2D builder now continues in 2D Sketch mode, instead of bringing up the 3D builder.

Version 1.1.1

• Improvements to the MMFF early pruning algorithm used in conformational searching.
• (Mac Only) Several issues with recognizing obsolete Sentinel Runtime drivers (i.e. Spartan 14) and replacing them have been fixed.
• (Mac Only) The default file format for the Mac is now the .spartan format.
• (Mac Only) A bug that could keep Mac-hosted Spartan Servers from loading SSPD(V4) databases correctly has been fixed.
• (Mac Only) The Mac now finds and loads its 2D Structure database (Properties:2D Drawing) correctly.

Version 1.1.0

• Problems using the 6-31G* basis set as a guess for the 6-31+G* basis set have been resolved.
• Crashes on some small molecules with the C-PCM solvation model have been fixed.
• Atomic radii for C-PCM calculations can be set with the PCMRAD= keyword.
• Hydrogen NMR plots were which were not being displayed now display.
• Empirical NMR corrections are now correctly applied when NMR is calculated at a different theory/basis than the base calculation.
• Calculated Raman spectra can now be exported in the JCAMP format using the save-as menu option.
• Solvent models now work correctly for post-mechanics energy profiles and conformational searching.
• Main group row 4 & 5 extension to 6-311G basis set (Def2-TZVPPD) is now implemented correctly
• Initial Mac release (OS X 10.9.5 through 10.11.6).

Version 1.0.0

• Initial version of Spartan'16.

Changes from Spartan'14

• The solvation model previously known as SS(V)PE has been relabeled ISOSS(V)PE to better distinguish the isodensity feature of this implementation from other PCM models which use Chipman's symmetrized form of the K matrix. A more traditional SS(V)PE algorithm with the surface defined from standard atomic radii is now accessed with the SSVPE option to the SOLVENT= and POSTSOLVENT= keywords. For the previous behavior use ISOSSVPE.

Last modified: Mon Dec 12 22:17:51 GMT 2016