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NWChem
Examples
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GitHub
NWChem
GitHub
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
Hartree-Fock
Density Functional Theory (DFT)
CIS, TDHF, TDDFT
Real-time TDDFT
Plane-Wave Density Functional Theory
Tensor Contraction Engine Module: CI, MBPT, and CC
MP2
Coupled Cluster Calculations
MCSCF
Molecular GW
XTB
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
Geometry Optimization
Hessians
Constraints
Nudged Elastic Band and Zero Temperature String Methods
Electronic Structure Analysis
Electronic Structure Analysis
Properties
Electrostatic potentials
DPLOT
FCIDUMP
Other-Capabilities
Other-Capabilities
Electron Transfer
Controlling NWChem with Python
Quantum
Vibrational SCF (VSCF)
Correlation consistent Composite Approach (ccCA)
Interfaces to Other Programs
Molecular Mechanics
Molecular Mechanics
Prepare
Molecular dynamics
Analysis
Format of MD files
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
Sample input files
Examples of geometries using symmetry
Examples
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Sample input files
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Examples of geometries using symmetry
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