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modified on 5 October 2011 at 13:48 ••• 22,613 views

Release61:NWChem Documentation

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NWChem 6.1 User Documentation

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)

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 Approaches

COSMO Solvation Model

Hybrid Calculations with ONIOM

Combined quantum and molecular mechanics (QM/MM)

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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