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From NWChem

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[[VSCF|VSCF]]
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[[Prepare|Prepare]]
 
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[[MD|Molecular dynamics]]
 
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[[Analysis|Analysis]]
 
[[DNTMC|Dynamical Nucleation Theory Monte Carlo]]
[[DNTMC|Dynamical Nucleation Theory Monte Carlo]]

Revision as of 17:39, 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 Methods

  1. REDIRECT Release66:Quantum_Mechanical_Methods

Classical Methods

  1. REDIRECT Release66:Classical_Methods

Hybrid Methods Hybrid methods

Analysis of Potential Energy Surface

  1. REDIRECT Release66:Potential_Energy_Surface_Analysis

Electron Transfer Calculations with ET

DPLOT

VSCF


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.