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Main Page

From NWChem

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'''Quantum Mechanical Theories'''
'''Quantum Mechanical Theories'''
 +
**[[SCF|Hartree-Fock or Self-consistent Field]]
**[[SCF|Hartree-Fock or Self-consistent Field]]
**[[DFT|Density Functional Theory (DFT) for Molecules]]
**[[DFT|Density Functional Theory (DFT) for Molecules]]

Revision as of 16:16, 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

Introduction

Getting Started

Top-level Directives

NWChem Architecture

Functionality

Geometry

Basis Sets

Effective Core Potentials


Quantum Mechanical Theories

Geometry Optimization (minimization & transition state search)

COSMO

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

Hessians & Vibrational Frequencies

Electron Transfer Calculations with ET

DPLOT

Properties

VSCF

Electrostatic potentials

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.