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NWChem Documentation

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NWChem 6.0 User Documentation

Comprehensive Suite of Scalable Capabilities

Getting Started

Top-level Directives

NWChem Architecture

Running NWChem

System Description

Charge

Geometry

Basis Sets

Effective Core Potentials

Relativistic All-electron Approximations

Quantum Mechanical Methods

Hartree-Fock (HF) Theory

Density Functional Theory (DFT)

Excited-State Calculations (CIS, TDHF, TDDFT)

Plane-Wave Density Functional Theory (plane-wave DFT)

Tensor Contraction Engine: CI, MBPT, and CC

MP2

Coupled Cluster Calculations

Multiconfiguration SCF

Selected CI

Classical Methods

Prepare

Molecular Dynamics

Analysis

Hybrid Methods

Combined Quantum and Molecular Mechanics (QM/MM)

COSMO_Solvation_Model

ONIOM

Potential Energy Surface Analysis

Electronic Structure Analysis

Other Capabilities

Sample input files

Examples of geometries using symmetry

Supplementary Information

Global Arrays

ARMCI

ParSoft

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