Spartan'18/'18 Parallel Suite Release Notes

Known Issues

Empirical corrections for proton and ¹⁹F NMR chemical shifts have yet to be implemented for B3LYP, ωB97X-D, or ωB97X-V functionals, empirical chemical shift corrections to the EDF2 functional from Spartan'16 and earlier versions remain available.
(Windows only) ChemDraw 17 is not currently compatible with Spartan's ChemDraw builder. PerkinElmer is aware of this issue and will address this directly in a subsequent minor point release. ChemDraw versions 10-16 function normally. CDX files generated with ChemDraw 17 may be opened with Spartan'18 using the File menu or by drag & drop. A work-around has been established to call ChemDraw 17 from Spartan'18 that involves editing the Windows Registry. Contact support@wavefun.com for instructions.
Additional calculations for entries to the SSPD (Spartan Spectra and Properties Database) subset are underway that include the previously omitted IR frequencies from the ωB97X-D/6-31G* model. This should ultimately result in removal of the EDF2/6-31G* model (at least from the subset bundled with all versions of Spartan).
The G4(MP2) model available from the Thermochemical Recipes drop down menu is not yet implemented. G3(MP2) and G4 models are available.

Version 1.4.1

(Windows Only) A new option for OpenGL Binding is accessible from the Options menu > Preferences > Miscellaneous tab, when the Expert box is checked, Windows users that have Intel integrated HD or UHD graphics and experience graphical interface instabilities can put Spartan into an OpenGL ES mode that utilizes an alternate Open GL option which has been shown to significantly improve performance
Improvements have been made to the conversion logic from 2D to 3D
The Set Bond Type tool in the Molecule Utilities dialog has been improved to better anticipate bond types where this information is missing (from imported files)
In some cases molecules with very large Output Summary tables, some portions of the Summary page have been abridged, these may now be exposed via File menu > Save As... > and then choosing the Spartan Summary (.html) entry as the Save as type
Bug fix, in some (low) screen resolution settings, portions of the Periodic Table in the Inorganic tab of the 3D Model Kit became unresponsive once an initial element was selected, this has been corrected
Bug fix, in the Line model style in 3D, quadruple bonds now render properly
(Linux Only) Fixed some issues with analysis jobs hanging
(Linux Only) Fixed spreadsheet rendering that could turn black in some circumstances.

Version 1.4.0

The Atom Properties dialog has been extended to include an explicit charge or radical indicator; setting an atom as charged or as a radical will automatically update the Calculations dialog accordingly
Improvements made to OpenGL routines that improve performance of selection ("picking") in both 2D Sketch mode and 3D Build mode
Calculations dialog update to both Equilibrium Conformer and Conformer Distribution tasks when Density Functional is selected, final step in conformer searching for the multi-step recipe now follows the same procedure as the NMR Spectrum task (i.e. either ωB97X-V/6-311+G(2df,2p)[6-311G*] or B97M-V/ωB97X-V/6-311+G(2df,2p)[6-311G*]
The Raman check-box (Calculations dialog) now works correctly with methods other than the currently specified energy model
The wording for Excited State calculations in the Calculations dialog has changed to reflect that "unpaired electrons" refer to the ground state (files which refer to unpaired electrons in the excited state may be converted to the new format by typing in the keyword EMULT=NO and hitting the enter/return key)
Cosmetic change to Model menu when user preferences are set to use the Button Pad ("touch enabled") menus
Bug fix, importing some large "*.FChk" files could occasionally cause the GUI to hang
Bug fix, in some cases, building in 2D with dashed or solid wedge (stereochemical markers), then entering the 3D interface, then returning to 2D to modify stereochemical markers, did not result in the modification being carried forward to 3D
Bug fix, use of Boron in the 2D builder did not follow standard valence rules, occasionally resulting in structures that required additional modification in 3D to complete desired structures
(Mac/Linux only) Bug fix, QM property runs (i.e. Frequency or NMR with a different theory level than the specified energy model) could lose the archive if the "scratch" and "molecule" disk are on different mount-points
(Mac/Linux only) Improved terminate logic
(Mac only) Spartan'18 will always render in "Light Mode", even when Mojave has been set to "Dark Mode"

Version 1.3.1

Linux only point release
The DFT_D= keyword (and related keywords) are now correctly recognized by the front-end
The GUI no longer references noble gases as implemented for the PM3 model
Improvements to how rings are handled in conformational searching
Bug-fix, the MP2/G3Large step in the G3 recipe was calculated with no frozen core electrons resulting in incorrect energy values
Cases where the "previous Hessian" was being lost when submitting optimization jobs have been addressed
Bug-fix, Equilibrium Conformer jobs could mistakenly return an empty list
Cluster-node licenses can now use more than 16 threads
Linux installation now supported for "user-accounts" (does not require installation as root)

Version 1.3.0

New tabbed configuration for Output dialog (Summary, Output, Verbose Output, etc. now available from tabs instead of drop-down menu)
An extension to MMFF94 that improves conformational searching on systems with diazo-ketone groups has been implemented
Spectra Pane behavior now more closely follows previous releases with respect to peak selection via left-mouse click
Improvements have been made to Surface Properties dialog (editing of isosurfaces by percent of enclosure)
Improvements to the Molecule Properties dialog behavior with respect to providing area and volume data have been implemented (if no calculation has been submitted, the GUI will now calculate this data for systems up to an atom count of 1000)
Improved speed of duplicate checking and similarity filtering in Equilibrium Conformer and Conformer Distribution calculations
Improved Alignment routine for Structure-based alignments for system with explicit hydrogens; CFD-based alignment may now be interrupted
Improved error message reporting from the Calculations dialog in situations where users specify Geometry Model from the pull down menu in the spectra section (when no previous geometry exists, or the geometry is unknown)
Corrected issue in UV/Vis calculations when alternate computational models (than those specified for Equilibrium Geometry/Energy) were selected via the pull-down model menu in the spectra section of the Calculations dialog
SCF convergence problems during pre-optimizations using HF/3-21G(*) has been addressed
Standard NMR references for the PCJ-0 basis set have been corrected
Memory units are now properly designated in the Preferences dialog Jobs tab (MB for Memory Limits, GB for Scratch Disk Space)
Spartan copyright has been updated (1991- 2019)
(Windows & Mac only) The Spartan interface to the 2019 CSD is now available
(Linux & Mac only) The Monitor now displays output for the current candidate in Conformer and Energy Profile calculations
(Mac only) PM6 issues have been addressed
(Linux only) A bug requiring use of keywords to utilize more than 16 cores per job had been corrected
Number-pad panels now accept decimal values for non-English OS regions/languages
(Mac only) User-specified values for isosurfaces can now be entered in the More Surfaces. . . dialog
(Mac only) Keyboard equivalents for menu commands (such as Find, Find Next) now work as expected in the Output and Help dialogs
(Mac only) In rare cases where "Activate" button remains grayed out after entering a full product key in the License Utility, Mac users can click "Back", and hold down "Option" key and click "Next" to force the Activate button into a selectable state

Version 1.2.0

Initial version of Spartan'18/Spartan'18 Parallel Suite for Macintosh/Linux
2D to 3D conversion now recognizes "Transition State Arrows"
The default output (Summary) has been updated to include symmetry labels for molecular orbitals and, when IR is requested, vibrational modes
Previous default for auto-conversion of 3D structure to 2D sketch was 200 atoms, this has been increased to 250 atoms
The Calculating NMR Spectra topic and Spectra of Organic Molecules tutorial (Activities menu and corresponding sections in the full manual) have been updated
Relabel feature from Molecule Utilities (accessed via Molecule Properties dialog) has been updated to compare list members and if all are the same molecule (i.e. conformers), heavy atoms will be consistently relabeled (necessary for accurate DP4 comparison)
Implemented B3LYP with PCJ-0 basis set as default for calculated NMR coupling constants (range-separated density functional models are not yet supported)
When the NMR spectrum task is submitted from a custom list the user may now choose to skip all intermediate geometry and energy steps and obtain correct energies and averages based on the initial energy values in the custom list
(Parallel Suite Only) The new SSPD (Spartan Spectra and Properties Database) version 5.0.0 is now available and includes an additional ~ 25,000 entries from the ωB97X-D/6-31G* model; also included are energies from ωB97X-V/6-311+G(2df,2p) model (based on ωB97X-D/6-31G* geometries)
The above "high quality" energies can be accessed from the Molecule Properties dialog or from the Reactions dialog (both accessible from the Display menu)
(Windows Only) Updated the version of the Microsoft Visual C++ Redistributable that accompanies Spartan installation and included keywords to preemptively block a rare system restart occurrence

Version 1.1.0

Interactive optimization (the GUI minimize feature) on molecules with Cn (n>2) improved
License checking improved for computations (corrected issue where the single-core version of Spartan'18 would produce a license error message under conditions of certain 3rd party software configurations)
The user preferences set for icon in the previous Spartan'16 version are now used/honored for Spartan'18
Options menu > Preferences > Jobs tab now accommodates dual sockets when providing total # cores/logical processors
Diagnostics feature is now implemented in the Label column of the spreadsheet providing additional feedback if there is an issue with calculation
Corrected bug that appeared when CFD labels were displayed and the system had >200 atoms (new bond construction is no longer disabled)
Extended Ribbons (an improved display for biopolymers) is now the default ribbon model style for PDB files

Version 1.0.1

First generally announced version of Spartan'18/Spartan'18 Parallel Suite
Updated documentation including Tutorials, Topics, and Manual
User-Interface update to Spectra Pane behavior: right-mouse is now used to translate spectra plot range
The default 1st step in conformational analysis (Equilibrium Conformer, Conformer Distribution, NMR Spectrum tasks) has moved from MMFF (Enforce Torsions) to MMFF
The default 3D building initial step has been restored to a double-click operation (as in Spartan'16), this can be modified based on user preference: Options menu > Preferences entry > Settings tab
Double-Click start preference is now the default for 3D building, customers can change this from Options menu > Preferences dialog > Settings tab
Parallel Suite only: Under Embedded Server tab, Preferences dialog a document style option allowing users to choose between .spartan files of .spardir directories for the Spartan Server functionality has been enabled
Improved performance of DP4 calculation
Improved performance of DP4 calculation (Molecule Properties dialog > ¹³C NMR tab)

Version 1.0.0

Initial version of Spartan'18/Spartan'18 Parallel Suite for Windows
See Changes and Improvements over Spartan'16

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