# Main Page

### From NWChem

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[[qm_theories|'''Quantum Mechanical Theories''']] | [[qm_theories|'''Quantum Mechanical Theories''']] | ||

{{:qm_theories}} | {{:qm_theories}} | ||

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+ | [[hybrid_methods|Hybrid Methods]] | ||

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+ | [[pes_analysis|Analysis of Potential Energy Surface]] | ||

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

## Revision as of 16:30, 9 August 2010

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## 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

- REDIRECT Release66:System_Description

- REDIRECT Release66:Quantum_Mechanical_Methods

Analysis of Potential Energy Surface

Geometry Optimization (minimization & transition state search)

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

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.