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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 Theories]]
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#'''Quantum Mechanical Theories'''
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{{:qm_theories}}
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**[[SCF|Hartree-Fock Theory]]
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**[[DFT|Density Functional Theory (DFT) for Molecules]]
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**[[NWPW|Plane-Wave Density Functional Theory (plane-wave DFT)]]
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**[[Excited-State_Calculations|Excited-State Calculations (CIS, TDHF, TDDFT)]]
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**[[Relativistic|Relativistic All-electron Approximations]]
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**[[TCE|Tensor Contraction Engine Module: CI, MBPT, and CC]]
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**[[MP2|MP2]]
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**[[MCSCF|Multiconfiguration SCF]]
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**[[SELCI|Selected CI]]
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**[[CCSD|Coupled Cluster Calculations]]
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[[DRIVER|Geometry Optimization (minimization & transition state search)]]
[[DRIVER|Geometry Optimization (minimization & transition state search)]]

Revision as of 16:01, 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

  1. REDIRECT Release66:Quantum_Mechanical_Methods

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.