Editing Computational chemistry (section)

== Overview ==
Computational chemistry differs from [[theoretical chemistry]], which involves a mathematical description of chemistry. However, computational chemistry involves the usage of computer programs and additional mathematical skills in order to accurately model various chemical problems. In theoretical chemistry, chemists, physicists, and mathematicians develop [[algorithm]]s and computer programs to predict atomic and molecular properties and reaction paths for [[chemical reaction|chemical reactions.]] Computational chemists, in contrast, may simply apply existing computer programs and methodologies to specific chemical questions.<ref>{{Cite book |last=Cramer |first=Christopher J. |title=Essentials of computational chemistry: theories and models |date=2014 |publisher=Wiley |isbn=978-0-470-09182-1 |location=Chichester}}</ref>

Historically, computational chemistry has had two different aspects:
* Finding a starting point for a laboratory synthesis or assisting in understanding experimental data, such as the position and source of spectroscopic peaks.<ref name="Patel-2021">{{Citation |last1=Patel |first1=Prajay |title=Chapter Four - Ab initio composite methodologies: Their significance for the chemistry community |date=2021-01-01 |url=https://www.sciencedirect.com/science/article/pii/S1574140021000050 |work=Annual Reports in Computational Chemistry |volume=17 |pages=113–161 |editor-last=Dixon |editor-first=David A. |access-date=2023-12-03 |publisher=Elsevier |doi=10.1016/bs.arcc.2021.09.002 |s2cid=244017999 |last2=Melin |first2=Timothé R. L. |last3=North |first3=Sasha C. |last4=Wilson |first4=Angela K.|url-access=subscription }}</ref>
* Predicting the possibility of so-far unknown molecules or exploring reaction mechanisms not readily studied via experiments.<ref name="Patel-2021" />

As a result, a whole host of algorithms has been put forward by computational chemists.