Spartan'14 Release Notes
- (MacOS only) Due to a bug with Qt and Mavericks (10.9), The
native MacOS Save dialog does not accept file name suggestions from the
SSPD. A custom Save dialog will be displayed by default for Mavericks
(and later) users which accepts SSPD name suggestions, but has other
limitations (attempts to save directly to file server volumes will
The style of the Save dialog can be changed from the Preferences dialog
under the Miscellaneous tab:Save Dialog Style.
- (Linux) Updated Sentinel HASP drivers to version 2.5-1.
- Improvements in Network Licensing.
- (Windows) Silent Install option available.
- Updated CSD interface.
- Improved Unicode Support.
- (Mac OSX, Linux) For the Spartan 14 Parallel Suite, the
Preferences:Embedded Server tab has been removed. Choosing "Service
Control" under the Options menu launches a standalone utility app to
administrate the Spartan Server.
- (Mac OSX) The .jxyz file format has been returned to the
File->Save As.. file format popup menu.
- (Mac OSX) Command-R now starts and stops a Quicktime movie clip
so that the File menu won't appear in the end of the movie (File menu,
OS X 10.7 and later)
- In previous versions the Tamm-Dancoff approximation was used in
DFT UV/Vis and DFT excited state calculations. In this version the
default is FULLTDDFT. This produces better results but takes
(roughly) twice as long. To use the Tamm-Dancoff approximation add the TDA
keyword in the "Options line" from the calculations dialogue.
- Updated how multiplicity is handled in excited states.
- Improvements in how excited states energies (and UV/Vis spectra)
are reported in the output Summary.
- Improved reading and error-handling of Gaussian Check-point files.
- Improvements and updates to the Help Menu FAQ files.
- Memory overflow problem fixed with "Similarity Analysis".
- Improved error handling of 'g' basis functions, which could cause
the wrong wavefunction to be passed to the property module.
- Error messages improved.
- Fixed some large SM8 solvation calculations which caused crashes
in large systems.
- Improved handling of "almost-but-not-exact" symmetry in backends,
which could produce anomalous energy results.
- Fixed symmetry error that could occur at extraordinary saddle
points which were "flat" in multiple directions.
- More informative printing during conformational searching when no
minima exists for a given conformer.
- Expanded the number of CIF file types (or variations) which
Spartan can import.
- Improvement in the "Output Summary" for IR and Raman spectra
- Imaginary Frequencies are available in the "Spectra Pane" (were
missing in version 1.1.4 and later).
- (Mac OSX) Added checks to ensure ownership/permission settings of
/etc/sysctl.conf are correct when increasing system parameters for
Parallel Suite users (fixes repeating "reboot for changes to take
- (Mac OSX) Updated bundled licensing drivers to 7.1- hasplmd
16.0.1 (fixes issue with activations not working after upgrading to
- Monitor: Fixed issue where the structure pane could revert back
to displaying the starting structure when selecting among list items.
- (Mac OSX) The Edit menu (Cut/Copy/Paste) was not working
correctly for certain text panes (CSD Diagnostics, Peptide Text,
Calculations Preview, SMILES input).
- (Mac OSX) Fixed CSD Search for 10.9/CSD 2014 (new environment
variables required for 10.9)
- (Mac OSX) Fixed bug in SpartanServer that returned "Server is not
licensed" message for activation code licensees (only).
- (Mac OSX) Fixed bug in SpartanServer that could cause "XML Parse"
errors when connecting to a Mac named with non-UTF8 characters (a
"single right curly quote" as in "Fred's Mac" for example).
- Restarting jobs with the HESS= keywords behave better.
- Better handling of corrupted archives in property module.
- Improved a few error messages in align module.
- Spectra View fit functions added.
- Initial Nucleotide Builder rise/twist values corrected.
- "New Sketch" menu shortcut corrected.
- (Windows) ChemDraw Interface can now be turned on without a
- (Windows) Fixed crash bug occurring on entry to sketch build.
- (Mac OSX) CSD Search now functional (for Cambridge Structural
- (Mac OSX) Resolved some spurious/rare errors at successful
completion of parallel jobs.
- (Mac OSX) Fixed document tab labels (current/selected document
was appearing as white lettering on grey).
- (Mac OSX) Fixed bug in SpartanServer where the search databases
would not load if the server was set to restart after a reboot.
- (Mac OSX) Fixed bug in SpartanServer where the operating system
would delete the job queue file overnight if no jobs had been computed
in the last 72 hours.
- (Mac OSX) Fixed bug where if a selection rectangle was created by
holding down the left+right buttons, the rectangle was drawn, but the
structure inside was not selected.
- Serial quantum mechanics jobs now started correctly in
non-parallel environments in Mac OSX.
- Initial release of Spartan'14 for Macintosh.
- Semiempirical solvation energies now calculated by default on
- Semiempirical potential map corrected.
- Known Issue: Memory dependent spurious energies in QCISD(T)
calculations affecting energies from G2, G3, and G3(MP2).
- Addressed some "Lost Network License" issues.
- Corrected issue with MP2 (and RIMP2) densities that could
sometimes lead to corrupt archives.
- ChemSpider searching implemented.
- Improvements to Spartan Server package.
- Torsion selection rules improved for rotatable bonds attached to
norbornene double bond (and similar structures).
- Refinements to Licensing Utility and internal license checking.
- Improved interface to set conformational torsion(s).
- Numerous small changes to improve default conformer rules.
- Fixed issue with systematic searches duplicating some conformers
(causing longer search times).
- Fixed issues with large polarization basis sets that were causing
some corrupt archives.
- Better reporting for SM8 calculations using unparameterized atoms.
- Improved FAQ files (Help Menu).
- Fixes and improvements for non-standard pseudopotential basis
- Hyperpolarization calculation now has its own keyword, "HYPERPOLARIZE".
("POLAR" now only specifies a polarization calculation.)
- Fixed problem with frequency calculation on small (in-core)
molecules using DFT and pseudopotential atoms.
- Added Hydrogen to the aug-cc-pCVTZ basis set.
- Fixes for excited state calculations, including correct reporting
of the energy in the spreadsheet and properties dialogue for doublet
- Initial version of Spartan '14.
Last modified: Thu Aug 28 12:24:16 PDT 2014