| Software | |
| ADF | Powerful DFT software for modeling chemistry. Especially useful of Energy Decomposition Analysis. |
| AIMAll | AIMAll is an efficient quantum chemistry software package for performing comprehensive analysis on the electronic density. |
Chemcraft | Chemcraft is a graphical program for working with quantum chemistry computations. |
| Gaussian16 | Gaussian is a globally popular state-of-the-art package that allows the modeling of complex chemical reactions. |
| Molden | Molden is a package for displaying Molecular and electronic structures from the Ab Initio packages. |
Molpro
| Molpro is a complete system of ab initio programs for molecular electronic structure calculations.
|
| NBO | NBO is a nice tool for giving chemical insights from complex wavefunctions |
| Orca | Widely used QM program suite especially suited for DFT calculations and the determination of spectroscopic parameters. |
| Turbomole | TURBOMOLE is a fast and robust Quantum Chemistry (QC) program package for ab initio electronic structure calculations |
| VMD | Widely used QM program suite, especially suited for DFT calculations and the determination of spectroscopic parameters. |
| Internes | |
| ICC Wiki | The group internal Wiki. |
| Others | |
| Basis set exchange library | General basis set library. |