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Main Page

From NWChem

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[[Functionality|Functionality]]
[[Functionality|Functionality]]
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[[Geometry|Geometry]]
 
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[[Basis|Basis Sets]]
 
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[[ECP|Effective Core Potentials]]
 
[[system_description|'''System Description''']]
[[system_description|'''System Description''']]

Revision as of 16:03, 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

Introduction

Getting Started

Top-level Directives

NWChem Architecture

Functionality

System Description

Quantum Mechanical Theories

  1. REDIRECT Release66:Quantum_Mechanical_Methods

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.