Minor bugs fixed.
New tool to compute the thermochemistry properties : Display window/Animation/Vibration
Global and local reactivity indices can be calculated by Finite Difference or Frontier Molecular Orbitals : Display window/Reactvity Indices.
2018 Windows version of Gamess supported (Install Gamess in C:\Users\Public\gamess-64 and copy or rename gamess.2018-R1-pgi.exe in gamess.11-64.exe )
Several new crystallography tools have been implemented. Gabedit can now :
Read CIF file.
Build SuperCell.
Build Slab.
Build Cluster using Wulff construction.
Export structure in CIF file (with or without symmetry operators).
Reduce Cell to primitive, Niggli or Delaunay one.
Compute space group & symmetry operators.
Standardize cell (to conventional or to primitive).
Generate k-points along high symmetry lines, for band structure calculations.
Get a prototype crystal from a database implemented in Gabedit.
They are available by selecting "Crystallography" from "Draw window" menu. References list used to implement these tools can be obtained from: Draw window/Crystallography/Help& references.
Gabedit can now compute local vibrationnal modes. The implemented method is that described in Christoph R. Jacob & Markus Riher , J. Chem Phys. 130 (2009) 084106 and Xiaolu Cheng, Justin J. Talbot, and in Ryan P. Steele, J. Chem. Phys. 145 (2016) 124112
Updates may require up to 24 hours to propagate to mirrors. If the following command doesn't work, please retry later:
sudo dnf upgrade --refresh --advisory=FEDORA-2018-98dec7c390Please login to add feedback.
This update has been submitted for testing by rathann.
This update has been pushed to testing.
This update has reached 7 days in testing and can be pushed to stable now if the maintainer wishes
This update has been submitted for batched by rathann.
This update has been submitted for stable by bodhi.
This update has been pushed to stable.