Computational Chemistry
Table of Contents
1. Programs
1.1. Molecule Skeleton Builder
1.1.1. Avogadro
- free and open source
1.1.2. Chemcraft
- proprietary
- many academical use
1.2. Calculation
1.2.1. VASP
- Vienna Ab inito Simulation Package
- proprietary, the baseline
1.2.2. Gaussian
- proprietary
1.2.3. ORCA
- free for academic use