Resources

Electron Sharing Indices 3D (ESI-3D)
A program developed by Eduard Matito to perform calculation of electron delocalization indices (two- and various-centers), aromaticity indices (FLU, PDI, HOMA, MCI, Iring, AV1245, AVmin) using the atomic overlap matrices that can be obtained from a Hilbert partition or a real-space partition such as the quantum theory of atoms in molecules.

Contact Eduard Matito ematito@gmail.com for the most recent version of the program

DMn
A program developed by Eduard Matito to compute density matrices of an arbitrary order from the CSF or Slater determinant expansion of a CASSCF or CI calculation.

APOST-3D
A program developed by Pedro Salvador and Eloy Ramos-Cordoba to perform calculations of atomic populations, bond orders, local spin analysis and effective oxidation states, among other capabilities.

Donostia Natural Orbital Functional open-source program (DoNOF)
A program developed by Mario Piris to perform calculations using natural orbital functional theory (also known as reduced density matrix functional theory). Eduard Matito implemented the parellel version of the code.