Spartan'20 Release Notes

Version 1.1.4

Isomer generator updated and optimized for speed.
SDF file reader upgraded to better read numeric metadata.
PDB file reader updated.
Energy Profile runs. When multiple dynamic constraints were used, the static constraints in the resulting auxiliary list were not correct. They are now correct.
Spartan generated list files. Some Spartan calculations generate an auxiliary file. In some cases (including remote cluster submission) the returned file(s) had improper molecule labels, (or returned with "pending" data). This issue is now addressed.
IR frequency calculation issues addressed.
User Manual updated with minor corrections.

Updated and improved "Spartan Tutorial and User's Guide"
SAD guess for Def2 basis sets now work on Linux machines.
(Mac Only) Rapid resizing fix for onboard Intel graphics (1.1.2) removed when it was found to be incompatible with Retina displays.
(Mac Only)Service Control app now appears in "Light Mode"
(Mac Only)Corrected a bug that caused "[Read-only]" to persist in the window title bar under certain conditions after a remote submittal calculation had finished.

Monitor resizing bug addressed. Some Intel onboard graphics Macs did not support rapid resizing of the monitor, and would either display an improperly rendered 3D window or would crash.
Help Documentation updated (Help menu → Spartan'20 Help).
Performance regression (speed) of some functionals (including wB97X-D with smaller basis sets) has been significantly improved.
ECPs (effective core potentials) under the Def2 series of basis sets have been properly implemented.
NMR Spectrum (parallel) bug addressed. Test jobs previously failing under Apple Silicon (M1 chip) now complete without issue.

Fixed a bug that could cause "pending" for some properties, and inhibit display of orbitals for MO plots.
The final pruning energy in conformer distributions ("post energy") is now reported correctly in the spreadsheet.