![]() It reads a cartesian coordinate file, allows deformation of structures, exports Gaussian Input Files,Įtc. KenX2020 can be used to convert molecular structures to be handled in DFT calculation. KenX was greatly changed from the former versions. With multiple columns ( CrysTab.exe), and a tool to convert HKLF data by defining a transformation matrix ( HKLConv.exe). It also involves some CIF utilities for publication ( CifConv.exe), a tool generating crystallographic table We do develop many of model structures using this program. Especially, initial structure development tasks for DFT calculations are largely supported. However, various multipurpose tools for structure development are implemented. This program package was originally developed as a Graphical User Interface for Shelxl97. The users should quote the following reference: KenX2021 is supplied here free of charge to academics (including students), provided it is acknowledged.Ĭommercial users require a special permission of the author. KenX2021.exe, CrsyTab.exe, CifConv.exe, and HKLConv.exe, Updated July 07, 2021 #MO Coeff Handling Routine (PDOS routine bug fixation done 20210828) After reading the Log file, the corresponding FCH file can be read to be replaced with the data in the FCH file (requires PW to activate). MO Coefficients can be read but with the Log files generated using Pop=Full is required. This is useful for studying the density of states of metal clusters (requires PW to activate).ħ. Projected Density Of States can be plotted. ![]() Comparison of Multiple MO Energy Diagrams can be graphically viewed.Ħ. This is a powerful tool now because it can automatically produce a report which can be utilized for supplementary materials preparation.ĥ. This tool can extract the final coordinates in Z-matrix format and save them in a Gaussian input format file in the Z-matrix format.Ĥ. Maximum and RMS Force together with Maximum and RMS Displacement during the optimization can now be graphically viewed.ģ. Can extract the final atomic coordinates in a cartesian format and save them as a file for further use. ![]() These energies can also be viewed graphically. However, this allows you to quickly monitor whether the optimization procedures are going ok or not. Picking up the SCF-Done Energies during the optimization, although there is no meaning in chemical viewpoints. Some softwares developed so far by Ken Sakai.Ģ. ![]()
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