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.
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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 | VMD is a molecular visualization program for displaying, animating, and analyzing large biomolecular systems. It gives nice features to plot cubes. |
Internes | |
ICC Wiki | The group internal Wiki. |
Orders | To order chemicals and general material |
Others | |
Ahlrich’s basis set library | Basis set library for the Ahlrich basis sets like def2-SVP. |
Basis set exchange library | General basis set library. |