modified on 14 December 2017 at 13:48 ••• 9,491,243 views

Main Page

From NWChem

(Difference between revisions)
Jump to: navigation, search
Line 70: Line 70:
[[QMMM|Combined quantum and molecular mechanics (QM/MM)]]
[[QMMM|Combined quantum and molecular mechanics (QM/MM)]]
-
 
-
[[Hessians|Hessians & Vibrational Frequencies]]
 
[[Etrans|Electron Transfer Calculations with ET]]
[[Etrans|Electron Transfer Calculations with ET]]
Line 77: Line 75:
[[DPLOT|DPLOT]]
[[DPLOT|DPLOT]]
-
[[Properties|Properties]]
+
*'''Properties'''
 +
**[[Hessians|Hessians & Vibrational Frequencies]]
 +
**[[Properties|Molecular Properties]]
 +
**[[ESP|Electrostatic potentials]]
[[VSCF|VSCF]]
[[VSCF|VSCF]]
-
 
-
[[ESP|Electrostatic potentials]]
 
[[Prepare|Prepare]]
[[Prepare|Prepare]]

Revision as of 15:28, 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)

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

Geometry

Basis Sets

Effective Core Potentials


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.