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NWChem 6.6 User Documentation

Overview

Comprehensive Suite of Scalable Capabilities

Compiling NWChem

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)

Real-time TDDFT

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

Tensor Contraction Engine: CI, MBPT, and CC

MP2

Coupled Cluster Calculations

Multiconfiguration SCF

Selected CI

Quantum Molecular Dynamics

Plane-Wave Basis

Gaussian Basis

Molecular Mechanics

Prepare

Molecular Dynamics

Analysis

Hybrid Approaches

COSMO Solvation Model

SMD Model

VEM Model

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

External charges (Bq)

1D-RISM

Potential Energy Surface Analysis

Electronic Structure Analysis

Other Capabilities

Examples

Sample input files

Examples of geometries using symmetry

Supplementary Information

Global Arrays

Choosing the right ARMCI library

Search

Navigation

SEARCH

TOOLBOX

LANGUAGES

Forum Menu

Release66:NWChem Documentation

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NWChem 6.6 User Documentation

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