##### LANGUAGES
modified on 23 October 2018 at 17:14 ••• 9,843,929 views

# Main Page

(Difference between revisions)
 Revision as of 16:33, 9 August 2010 (view source)Marat (Talk | contribs) (→NWChem)← Older edit Revision as of 16:36, 9 August 2010 (view source)Marat (Talk | contribs) (→NWChem)Newer edit → Line 47: Line 47: [[pes_analysis|'''Analysis of Potential Energy Surface''']] [[pes_analysis|'''Analysis of Potential Energy Surface''']] - + {{:pes_analysis}} - [[DRIVER|Geometry Optimization (minimization & transition state search)]] + - + [[Etrans|Electron Transfer Calculations with ET]] [[Etrans|Electron Transfer Calculations with ET]] Line 56: Line 54: *'''Properties''' *'''Properties''' - **[[Hessians|Hessians & Vibrational Frequencies]] **[[Properties|Molecular Properties]] **[[Properties|Molecular Properties]] **[[ESP|Electrostatic potentials]] **[[ESP|Electrostatic potentials]]

## Revision as of 16:36, 9 August 2010

MediaWiki has been successfully installed.

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

## NWChem

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>

$\beta\,\!$

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

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

Preface

Documentation

1. REDIRECT Release66:System_Description
1. REDIRECT Release66:Quantum_Mechanical_Methods
1. REDIRECT Release66:Potential_Energy_Surface_Analysis
• Properties

## 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.