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Main Page

From NWChem

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[[other_capabilities|'''Other Capabilities''']]
[[other_capabilities|'''Other Capabilities''']]
{{:other_capabilities}}
{{:other_capabilities}}
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[[Etrans|Electron Transfer Calculations with ET]]
 
[[DPLOT|DPLOT]]
[[DPLOT|DPLOT]]
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[[VSCF|VSCF]]
 
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[[DNTMC|Dynamical Nucleation Theory Monte Carlo]]
 
[[Python|Controlling NWChem with Python]]
[[Python|Controlling NWChem with Python]]

Revision as of 17:46, 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

Electronic Structure Analysis

  1. REDIRECT Release66:Electronic_Structure_Analysis

Other Capabilities

  1. REDIRECT Release66:Other_Capabilities

DPLOT

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.