CrystalExplorer 3.1 Release Notes

New

• Keyboard shortcuts added for 'New', 'Open', 'Save' and 'Generate Surface'
• 'None' surface property color can be set globally in the preferences or for individual surfaces using the context menu.
• Added new basis-set [6-311(d,p)]
• Gaussian input files can be edited before the wavefunction calculation is run.
• The colors of the close contacts can be chosen by the user.

Changed

• The wavefunction dialog has been consolidated for Tonto and Gaussian. There is now a consistent set of choices of methods and basis-sets. In particular the following options are available for DFT calculations: Exchange Potentials (Becke88, Slater and X-Alpha), Correlation Potentials (LYP and VWN).
• Unit Cell box has a, b and c-axes colored along the entire length and the box is drawn anti-aliased.
• Molecules drawn in the wireframe style are colored according to the elements of the atoms and the lines are drawn anti-aliased.

Removed

• There is no longer an expert setting to enable this editing of Tonto/Gaussian input files (Editing is enabled by default).
• Removed the following exchange potential option: Gill96
• Removed the following basis-set options: midi!, 6-31G, 6-31G**, cc-pVDQ, aug-cc-pVDZ and aug-cc-pVTZ.
• There is no option for choosing between restricted and unrestricted wavefunction calculations. CrystalExplorer defaults to restricted for singlet states and unrestricted for higher multiplicities.
• VRML exporter.

Fixed

• Fixed bug in the generation of fingerprints. di/de pairs close the bin boundaries were sometimes misassigned to the wrong bin.
• Fixed bug in the drawing of fingerprints on screen. The colored bins were offset by 1 pixel in y. This bug did not affect plots exported as EPS.
• When rescaling a surface property, changes are now applied to all surfaces (visible or not) that have the same property as the current Surface.
• The surface property scale updates correctly when switching between different properties.
• The window showing the contents input/output files remains on top of the main CrystalExplorer window and doesn't slip behind.
• CrystalExplorer doesn't crash when trying to view Tonto input/output or Gaussian output with an empty project.
• CrystalExplorer prevents the same project to be reopened if there are no unsaved changes.
• Only load projects if the user allows the current project to be closed.
• CrystalExplorer doesn't crash when trying to reopen an already open project.
• Improvements made to the detection of actions that change the project. This means the project has a better idea when there are unsaved changes.
• Newly opened projects are not automatically put in the state of having unsaved changes.
• Running man dialog isn't forced above all other windows on Linux and Mac.
• CrystalExplorer doesn't try to generate surfaces when Gaussian calculations fail.
• DFT calculations can be successfully run using Tonto.
• Improved the PovRay exporter. It has also been simplified to just exports the scene with no extras (fingerprint plate, clouds etc.)
• Close contacts dialog only allowed you to see contacts less than the sum of the VdW radii. CrystalExplorer will now show all close contacts less than sumVdwRadii x factor. This factor is currently set to 1.5.

Known Issues

• Transparency of surfaces is still incorrect since the triangles that make up the surface are not ordered from the back to the front of the scene before drawing.
• Projects saved with older versions of CrystalExplorer cannot be opened by this version.
• Deselecting the atoms while a wavefunction calculation is running prevents the surface generation step from working.