# Main Page

### From NWChem

(Difference between revisions)

(→NWChem) |
(→NWChem) |
||

Line 51: | Line 51: | ||

[[qm_theories|Quantum-Mechanical Models]] | [[qm_theories|Quantum-Mechanical Models]] | ||

- | |||

[[QMMM|Combined quantum and molecular mechanics (QM/MM)]] | [[QMMM|Combined quantum and molecular mechanics (QM/MM)]] | ||

[[COSMO]] | [[COSMO]] | ||

- | |||

[[DRIVER|Geometry Optimization (minimization & transition state search)]] | [[DRIVER|Geometry Optimization (minimization & transition state search)]] |

## Revision as of 14:52, 9 August 2010

**MediaWiki has been successfully installed.**

Consult the User's Guide for information on using the wiki software.

## NWChem

ASCIIMath4Wiki: <asciimath>15^2 + 10 = sqrt55225</asciimath>

Cite/Refbase: ^{[1]}

pchart4mw: **INCOMPATIBLE WITH ASCIIMathWiki** (I think I may have fixed that, Huub)

0 <asciimath>1/(1+exp(1+a))</asciimath>

Preface

Documentation

Combined quantum and molecular mechanics (QM/MM)

Geometry Optimization (minimization & transition state search)

Hybrid Calculations with ONIOM

Hessians & Vibrational Frequencies

Electron Transfer Calculations with ET

Dynamical Nucleation Theory Monte Carlo

Controlling NWChem with Python

Examples of geometries using symmetry

## References

- ↑
Valiev, M.; Bylaska, E.J.; Govind, N.; Kowalski, K.; Straatsma, T.P.; Van Dam, H.J.J.; Wang, D.; Nieplocha, J.; Apra, E.; Windus, T.L.; de Jong, W.A. (2010). "NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations".
*Computer Physics Communications***181**: 1477-1489. doi:10.1016/j.cpc.2010.04.018. ISSN 0010-4655.