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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

Global Arrays
Choosing the right ARMCI library
Software supporting NWChem

Supplementary Information¶

Global Arrays ¶

Choosing the right ARMCI library ¶

Software supporting NWChem ¶

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