Spartan'10 Notes

Version 1.1.0

• Improved double bonds checks for rotation during conformational searching.
• Modified the Memory Limit under the Jobs tab of the Preferences Dialogue (Win/Mac), the Memory Limit is now per molecule (no longer per core per molecule, as in previous releases).
• New Internal Reaction Coordinate (IRC) code with significant improvements over previous versions.
• Improvements to CIF file reader.
• File conversion utility update for Windows.
• Several updates to FAQ files accessed via the Help Menu.
• Improvements to the submission logic, including UV/vis and Similarity Analysis calculations in the Macintosh version.
• The semi-empirical keyword HH=ON/OFF keyword now functions properly in accordance with documentation.
• (Win only)Modifications to SM8 code to prevent memory issues on larger systems.
• The PM6 Semi-Empirical model has been implemented. (Not yet available for Noble Gases).
• A number of "FORMD errors" occurring during complex geometry optimizations have been addressed.
• The Status line in the Job Monitor provides additional information for Energy Profile and conformational analysis tasks.
• Improved detection of R/S chirality changes during conformational analysis calculations.
• Terminating large jobs from the Job Monitor has improved; these now return more quickly to the GUI.
• Crashes on apparent successful completion of large molecule Geometry Optimization calculations has been addressed.
• Corrected problems with Ligand Points in Energy Profile calculations (ligand points were occasionally rendered incorrectly in the Job Monitor as well as the resulting multi-molecule file).
• (Win only)A "Quiet Install" option is now available for installing Spartan on multiple computers.
• Corrections made to the number of Conformers displayed in the GUI when in Set Torsions mode; this now reports the identical count shown in the Job Monitor when Equilibrium Conformer or Conformer Distribution calculations are submitted.
• A memory leak in conformational analysis which occurred on molecules with conformational symmetry has been fixed.
• (Mac Only) Corrected use of Memory Limit settings under the Jobs Tab of the Preferences Dialog; under some conditions these were being ignored unless entered in the Options field of the Calculations Dialog.
• (Mac Only) Fixed several platform-specific bugs that occured when performing Similarity Analysis tasks.
• (Mac Only) Made minor changes to the Database:CSD interface to support the new names/ locations of Cambridge tools for the CSD2011 release.
• (Mac Only) Fixed bug in Spectra:NMR where the C13:Draw Calculated button would draw empty plots when calculated data was available.
• Cleaned up the duplicate printing in the verbose output file during parallel runs as well as some 'incomplete' verbose output files (Mac and Linux fix).

Version 1.0.3

• Fixed saving of preferences for Linux version.

Version 1.0.2

• Runs correctly on 64 bit AMD Linux machines.
• Now compatible with more Linux distributions (Ubuntu, OpenSUSE).
• Experimental NMR downloads now work on Linux.
• NMR shift correction for EDF2 now works on Linux.

Version 1.0.1

• Initial release for Linux and Macintosh.
• Some numerical problems with rare open shell DFT energies.
• Semi-empirical solvation energy problems fixed.
• Semi-empirical PM3 H-H correction factor fixed.

Version 1.0.0

• Initial version of Spartan '10

  Known Issues

  • Two new features continue to be refined and will not be available in the initial release of Spartan'10, these are the Semi Empiricial computational model PM6. These features will be released in a minor point release made available to all customers as soon as development efforts are completed.