A package for Theoretical Density, Orbital Relaxation and Exciton analysis


Wavefunction analysis

Analysis of state density matrices

  • Population analysis
  • Attachment/detachment densities and natural difference orbitals

Analysis of transition density matrices

  • Charge transfer numbers - electron-hole correlation plots
  • Natural transition orbitals
  • Exciton size


TheoDORE is interfaced to a number of quantum chemical programs providing a wide range of computational methods:

Graphical output

Internal plotting utilities:

  • Electron-hole correlation plots
  • Property graphs

Interfaces to external graphics programs:

  • Orbital export in Molden format
  • Compact export of orbitals as Jmol script