Exckel 0.1.1.0

This version adds the option to restrict the excited state summary to a certain energy range with --energyfilter

Exckel 0.1.0.0

First stable release of Exckel. Statically linked Linux binary, built on openSUSE Leap 15 and requires only fundamental C libraries at run time.

Calculation type:

• Gaussian (requires #p)
  • TDDFT/CIS (closed shell, open shell)

Cube calculation:

• MultiWFN (3.4.1 up to 3.6 tested)

Cube visualisation:

• VMD (1.9.3) & Tachyon

Spectra plotter:

• system call interface to GnuPlot (needs PNG terminal)

Output formats:

• Docx
• ODT
• LaTeX