inPsights

  inPsights Logo Copyright: M. Heuer
 
 

Chemical Insights from |Ψ|²

inPsights is an open source quantum chemical software package for wave function analysis.
It analyzes and visualizes samples and maxima data obtained from Amolqc, our quantum Monte Carlo software package.

inPsights implements the following analysis methods:

  • maxima clustering
  • single electron densities
  • spin correlation analysis
  • electronic motif analysis
  • energy partitioning

The software will be released under the GPLv3 license.