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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 17:30, 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)

pChart

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


\beta\,\!

\acute{a} \grave{a} \hat{a} \tilde{a} \breve{a}

\nabla \, \partial x \, dx \, \dot x \, \ddot y\, dy/dx\, \frac{dy}{dx}\, \frac{\partial^2 y}{\partial x_1\,\partial x_2}

Preface

Guidelines for Authors

Documentation

Overview

System Description

  1. REDIRECT Release66:System_Description

Quantum Mechanical Theories

  1. REDIRECT Release66:Quantum_Mechanical_Methods

Hybrid Methods

Analysis of Potential Energy Surface

Geometry Optimization (minimization & transition state search)

COSMO

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

Electron Transfer Calculations with ET

DPLOT

VSCF

Prepare

Molecular dynamics

Analysis

Dynamical Nucleation Theory Monte Carlo

Controlling NWChem with Python

Interfaces to Other Programs

Sample input files

Examples of geometries using symmetry

Running NWChem

References

  1. 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.