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[[pes_analysis|'''Analysis of Potential Energy Surface''']]
[[pes_analysis|'''Analysis of Potential Energy Surface''']]
[[DRIVER|Geometry Optimization (minimization & transition state search)]]
[[Etrans|Electron Transfer Calculations with ET]]
[[Etrans|Electron Transfer Calculations with ET]]
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**[[Hessians|Hessians & Vibrational Frequencies]]
**[[Properties|Molecular Properties]]
**[[Properties|Molecular Properties]]
**[[ESP|Electrostatic potentials]]
**[[ESP|Electrostatic potentials]]

Revision as of 16:36, 9 August 2010

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Consult the User's Guide for information on using the wiki software.


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>


\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}


Guidelines for Authors



System Description

  1. REDIRECT Release66:System_Description

Quantum Mechanical Theories

  1. REDIRECT Release66:Quantum_Mechanical_Methods

Hybrid Methods Hybrid methods

Analysis of Potential Energy Surface

  1. REDIRECT Release66:Potential_Energy_Surface_Analysis

Electron Transfer Calculations with ET




Molecular dynamics


Dynamical Nucleation Theory Monte Carlo

Controlling NWChem with Python

Interfaces to Other Programs

Sample input files

Examples of geometries using symmetry

Running NWChem


  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.