Release66:NWChem Documentation

From NWChem

NOTE: The most up to date documentation can be found on Github at the following url 

https://github.com/nwchemgit/nwchem/wiki

NWChem 6.6 User Documentation (OBSOLETE)

A PDF version of the Documentation pages is available.

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

• Constraints for Optimization
• Geometry Optimization (Minimization & Transition State Search)
• Hessians & Vibrational Frequencies
• Nudged Elastic Band (NEB) and Zero Temperature String Methods

Electronic Structure Analysis

• Molecular Properties
• Electrostatic Potential Charges
• DPLOT

Other Capabilities

• Electron Transfer Calculations
• VSCF
• Dynamical Nucleation Theory Monte Carlo
• Correlation consistent Composite Approach (ccCA)
• Controlling NWChem with Python
• Interfaces to Other Programs

Examples

• Sample input files

• Examples of geometries using symmetry

Supplementary Information

• Global Arrays

• Choosing the right ARMCI library