Sofia Kiriakidi

MultiWfn is a very useful program for wavefunction analysis. You can use a .wfn or .wfx wavefunction file for plotting any occupied orbital, but for a more accurate LUMO (and any LUMO +n) the formatted checkpoint file is needed. I use Gaussian 16 for its generation. [Read More]

MultiWfn is a very useful program for wavefunction analysis. You will need a .wfn or .wfx file that is computed by your electronic structure calculation software (e.g. I am using gaussian to compute this file) and the MultiWfn software can help you extract various information that could be usefull for... [Read More]

Excited to share some incredible news! [Read More]