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Main Page

From NWChem

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[[ECP|Effective Core Potentials]]
[[ECP|Effective Core Potentials]]
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[[qm_theories|Quantum-Mechanical Description]]
[[Relativistic|Relativistic All-electron Approximations]]
[[Relativistic|Relativistic All-electron Approximations]]

Revision as of 14:35, 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 Description

Relativistic All-electron Approximations

Hartree-Fock or Self-consistent Field

Density Functional Theory (DFT) for Molecules

Excited-State Calculations (CIS, TDHF, TDDFT)

Pseudopotential plane-wave density functional theory (NWPW)

Tensor Contraction Engine Module: CI, MBPT, and CC

MP2

Combined quantum and molecular mechanics (QM/MM)

COSMO

Multiconfiguration SCF

Selected CI

Coupled Cluster Calculations

Geometry Optimization (minimization & transition state search)

Hybrid Calculations with ONIOM

Hessians & Vibrational Frequencies

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.