Spartan'14 Release Notes

Known Issues

(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 fail).
The style of the Save dialog can be changed from the Preferences dialog under the Miscellaneous tab:Save Dialog Style.

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 information.
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 effect" dialogues).
(Mac OSX) Updated bundled licensing drivers to 7.1- hasplmd 16.0.1 (fixes issue with activations not working after upgrading to Mavericks).
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 program restart.
(Windows) Fixed crash bug occurring on entry to sketch build.
(Mac OSX) CSD Search now functional (for Cambridge Structural Database licensees).
(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 optimizations.
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 sets.
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 ground states.

Last modified: Thu Aug 28 12:24:16 PDT 2014