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NWChem

NWChem Homepage
NWChem Manual
How to get NWChem
How to get NWChem
- How to download and install NWChem
- Compiling NWChem from source
Introduction
Introduction
- Getting Started
- NWChem Architecture
Functionalities
Top-level Directives
Geometries
Basis sets
Effective Core Potentials
Relativistic all-electron approximations
Quantum-Mechanical-Methods
Quantum-Mechanical-Methods
Quantum Molecular Dynamics
Quantum Molecular Dynamics
- Plane-Wave Density Functional Theory
- Gaussian Basis AIMD
Hybrid Approaches
Hybrid Approaches
- Solvation Models
- VEM (Vertical Excitation or Emission) Model
- Hybrid Calculations with ONIOM
- QMMM
  QMMM
  - QMMM Introduction
  - QMMM table of contents
  - QMMM Restart and Topology Files
    QMMM Restart and Topology Files
    
    Overview
    
    QMMM Preparation Prerequisites
    
    Qmmm preparation basic
    
    Qmmm preparation solvation
    
    Qmmm preparation constraints
  - QMMM Input File
    QMMM Input File
    
    Overview
    
    QM_Parameters
    
    QMMM MM Parameters
    
    QM/MM parameters
  - QMMMM Single Point Calculations
    QMMMM Single Point Calculations
    
    QMMM Ground State Energy and Gradient
    
    QMMM Excited State Energy
    
    QMMM Properties
    
    QMMM ESP Charge Analysis
  - QMMM Potential Energy Surface Analysis
    QMMM Potential Energy Surface Analysis
    
    QMMM Optimization
    
    QMMM Transition States
    
    QMMM Hessians and Frequency
    
    QMMM Reaction Pathway Calculations with NEB
  - QMMM Dynamics
  - QMMM Free Energy
  - QMMM Apppendix
- Point charges
- 1-D RISM
Potential Energy Surface Analysis
Potential Energy Surface Analysis
Electronic Structure Analysis
Electronic Structure Analysis
Other-Capabilities
Other-Capabilities
Molecular Mechanics
Molecular Mechanics
Controlling NWChem with Python
NWChem Examples
NWChem Examples
- Sample input files
- Examples of geometries using symmetry
Benchmarks performed with NWChem
Known Bugs
FAQ
NWChem Tutorials
Forum
Archived Forum
EMSL Arrows
Supplementary Information
Supplementary Information
- Global Arrays
- Choosing the ARMCI Library
Interfaces with External Software
Software supporting NWChem
Containers
Documentation in PDF format

Table of contents

Introduction
Compiling NWChem
Getting Started
Top-level Directives
NWChem Architecture
Running NWChem

NWChem Overview¶

Introduction ¶

Compiling NWChem ¶

Getting Started ¶

Top-level Directives ¶

NWChem Architecture ¶

Running NWChem ¶

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