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Spartan'14 Release Notes
- Improvements in Network Licensing.
- (Windows) Silent Install option available.
- Updated CSD interface.
- Improved Unicode Support.
- 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
- 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 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
- (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
- Restarting jobs with the HESS= keywords behave better.
- Better handling of corrupted archives in property
- 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
- 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
- Improved FAQ files (Help Menu).
- Fixes and improvements for non-standard pseudopotential
- Hyperpolarization calculation now has its own keyword,
"HYPERPOLARIZE". ("POLAR" now only specifies a
- 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.
- Initial version of Spartan '14.
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Last modified: Thu Jun 20 10:47:57 PDT 2013