Spartan'24 Release Notes

Version 1.3.0

• New neural network models available for proton and 13C chemical shifts - implemented in both Equilibrium Geometry and NMR Spectrum tasks (the NMR estimator).
• Multi-step work flows for conformational searching and the NMR spectrum task have been optimized at the step-level for improved parallel performance.
• A New entry in the Activities menu enables access to YouTube videos from Wavefunction's channel (providing tutorial videos).
• The Molecule Properties dialog has been revised provide one-click PubChem searches via InChI string.
• Revised tools for import of experimental chemical shifts from the Expt. Data menu, now import or paste of a variety of formats are supported.
• A Spartan'20 NMR Spectrum task has been enabled (via the Options menu > Preferences > Settings tab), reproducing the calculation type from our 2019 NMR paper (J. Nat. Prod. 2019, 82(8), 2299-2306).
• The SSPD Compatible task can be enabled (via the Options menu→Preferences→Settings tab) allowing for establishing compatible datasets with the SSPD.
• The Equilibrium Conformer task now reproduces behavior of the Conformer Distribution task, but keeps only the best conformer, when employing the multi-step procedure(s).
• SearchMethod=SYSTEMATIC now forces the "full" systematic algorithm as opposed to falling back to the "Sparse-systematic" algorithm for large/flexible molecules.
• Semi-empirical Hessian guesses are used more often for transition state optimizations.
• Improved identification and filtering of duplicate conformers in conformational searching routines.
• Imported (non-native) files now include the option of using "read in order" atom labels, or standard Spartan atom labeling.
• Fixed Energy Profile bug, where fixed constraints were not applied to calculations with both fixed and dynamic constraints.
• References for "Corrected MMFF" energy and "Estimated Density Functional" geometry machine learning models are now available:
  • J. Comp. Chem 2025, 46(1), 70016 (Corrected MMFF Energies)
  • J. Chem. Inf. Model. 2025 65(5), 2314-2321 (Estimated DFT Geometries)
• To optionally make Spartan files smaller improved the interaction between the PRUNEARCHIVE=, MINIMAL_PROP and SKIPPROP keywords.
• Solvents now work better in conformation searching methods.
• Improved Windows and Macintosh sample command line scripts.
• Improved importing of different variants of xyz files.
• Better access to QCISD methods.
• Improved optimization logic used for Neural-Net (approximate) geometries.

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

• Initial version of Spartan'24 Parallel Suite for Windows
• See Changes and Improvements over Spartan'20