Spartan'24 Release Notes
Version 1.2.0
- Improvements to 2D to 3D conversion logic, Calculations
dialog correctly updates to 1 unpaired electron for radicals.
- Tutorials content from (Activities menu) and the
Spartan'24 Manual and Spartan'24 Help
(Help menu) have been revised.
- Similarity Analysis functionality has been restored,
Interface bug fix to correct previous crashing from
Similarities dialog.
- Improvements in the default force-field (MMFF)
for vinylcylopropene-like groups, specifically to improve
conformational searching.
- Cosmetic issue corrected related to 2D line drawing on Retina displays (Mac only).
- The new database search options
(wB97X-V, wB97M-V, and wB97M(2) tabs),
can now be optionally turned on and off from
the Settings tab Preferences dialog (Options menu).
Version 1.1.1
- Initial version of
Spartan'24 Parallel Suite for Linux and Macintosh.
- Corrected a basis set used in one step of the G4 recipe
(now reproduces the results from the literature).
- Improvements in minimization code used when either
converting from 2D to 3D
or importing molecules with no coordinates
(InChi, Smiles, SD, etc).
- The Spartan'24 manual and a number of tutorials have been revised.
Version 1.1.0
- Windows (only).
- Released extension to SSPD (v6.1.0) providing for
wB97X-V, wB97M-V, and wB97M(2) 6-311+G(2df,2p)
energies from wB97X-D/6-31G* geometries for ~250 -300k
(of the 317k entries).
- The above QM data served as part of the
training and test sets in a series of 3 neural network models that provide
an estimated energy for each of the above models from
the Estimates tab in the Molecule Properties dialog.
- Program defaults modified to include:
- decoupled manipulation
(the default state allows manipulation of multiple molecules in a list
file, independently of one another); Coupled OFF (can be changed as a
global preference via: Options menu > Preferences
> Jobs tab).
- job submission limit (Windows
only): 1 (user's can modify this as well as the details of resource
allocation from Options menu > Preferences
> Jobs tab.
- An
Options field has been added to the
More Surfaces... dialog allowing keyword modification to
surface calculations run from the Graphical User Interface
(Auto-Gen Graphics).
- A label refresh issue associated with the Toggle Chirality
feature in the Atom Properties dialog has
been corrected, previous behavior allowed inversion
of chiral center but without updating the optionally displayed
R/S label.
- Bug Fix - an installer issue (Windows only)
prompting some users with expired licensing of previous versions, to
re-license the application, even though an active Spartan'24 license was
available - has
been addressed and the installer now behaves properly
in this instance.
- Implemented error
checking related to alerting users when the new neural network models
don't support an atom in the users molecule (improved messaging from
the Calculations dialog).
Version 1.0.0
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