| __Encyclopedia :: encyclopedia : Computational chemistry__ *(Site not responding. Last check: 2007-10-23)* |

| | The term theoretical **chemistry** may be defined as a mathematical description of **chemistry**, whereas **computational** **chemistry** is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a **computer**. |

| | In theoretical **chemistry**, chemists and physicists together develop algorithms and **computer** programs to predict atomic and molecular properties and reaction paths for chemical reactions. |

| | The programs used in **computational** **chemistry** are based on many different quantum-chemical methods that solve the molecular SchrÃ¶dinger equation associated with the molecular Hamiltonian. |

| www.hallencyclopedia.com /Computational_chemistry (1657 words) |