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NWChem
System Description
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    GitHub
    GitHub
    • NWChem Homepage
    • NWChem Manual
      • How to download and install NWChem
      • Compiling NWChem from source
      • Getting Started
      • NWChem Architecture
    • Functionalities
    • Top-level Directives
    • Geometries
    • Basis sets
    • Effective Core Potentials
    • Relativistic all-electron approximations
      • 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
      • Plane-Wave Density Functional Theory
      • Gaussian Basis AIMD
      • Solvation Models
      • VEM (Vertical Excitation or Emission) Model
      • Hybrid Calculations with ONIOM
        • QMMM Introduction
        • QMMM table of contents
          • Overview
          • QMMM Preparation Prerequisites
          • Qmmm preparation basic
          • Qmmm preparation solvation
          • Qmmm preparation constraints
          • Overview
          • QM_Parameters
          • QMMM MM Parameters
          • QM/MM parameters
          • QMMM Ground State Energy and Gradient
          • QMMM Excited State Energy
          • QMMM Properties
          • QMMM ESP Charge 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
      • Geometry Optimization
      • Hessians
      • Constraints
      • Nudged Elastic Band and Zero Temperature String Methods
      • Properties
      • Electrostatic potentials
      • DPLOT
      • FCIDUMP
      • Electron Transfer
      • Controlling NWChem with Python
      • Quantum
      • Vibrational SCF (VSCF)
      • Correlation consistent Composite Approach (ccCA)
      • Interfaces to Other Programs
      • Prepare
      • Molecular dynamics
      • Analysis
      • Format of MD files
    • Controlling NWChem with Python
      • Sample input files
      • Examples of geometries using symmetry
    • Benchmarks performed with NWChem
    • Known Bugs
    • FAQ
    • NWChem Tutorials
    • Forum
    • Archived Forum
    • EMSL Arrows
      • Global Arrays
      • Choosing the ARMCI Library
    • Interfaces with External Software
    • Software supporting NWChem
    • Containers
    • Documentation in PDF format

    System Description

    • Charge
    • Geometry
    • Basis Sets
    • Effective Core Potentials
    • Relativistic All-electron Approximations
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