% $Id: main.tex 19708 2010-10-29 18:04:21Z d3y133 $

\setlength{\parskip}{6pt}

% Set the version and year of release globally
\newcommand{\nwchemversion}{5.1.1}
\newcommand{\nwchemyear}{2008}
\newcommand{\nwchemmonth}{August}

\newcommand{\angstroms}{Angstr{\o}ms}

\begin{document}
\input{titlepage}

\chapter*{\center DISCLAIMER}
\input{disclaimer}

\clearpage

\tableofcontents

\clearpage

\chapter{Introduction}
\input{intro.tex}

\chapter{Getting Started}
\input{getstart.tex}

\chapter{NWChem Architecture}
\input{nwarch.tex}

\chapter{Functionality}
\input{functionality.tex}

\chapter{Top-level directives}
\input{top-level}

\chapter{Geometries}
\input{geometry}

\chapter{Basis sets}
\input{basis}

\chapter{Effective Core Potentials}
\input{ecp}

\chapter{Relativistic All-electron Approximations}
\input{rel.tex}

\chapter{Hartree-Fock or Self-consistent Field} 
\input{scf}

\chapter{DFT for Molecules (DFT)}
\input{dft.tex}

\chapter{Spin-Orbit DFT (SODFT)}
\input{sodft.tex}

\chapter{COSMO}
\input{cosmo.tex}

%\chapter{GAPSS--no longer distributed with NWChem}
%\input{gapss.tex}

\chapter{CIS, TDHF, and TDDFT}
\input{tddft}

\chapter{Tensor Contraction Engine Module: CI, MBPT, and CC}
\input{tce}

\chapter{MP2}
\input{mp2}

\chapter{Multiconfiguration SCF}
\input{mcscf.tex}

\chapter{Selected CI}
\input{selci.tex}

\chapter{Coupled Cluster Calculations}
\input{ccsd.tex}

%\chapter{Four-Index Transformation}
%\input{fourindex}

%%\chapter{Plane-wave periodic DFT}
%%\input{plnwv.tex}

\chapter{Geometry Optimization with DRIVER}
\input{driver}

\chapter{Geometry Optimization with STEPPER}
\input{stepper}

\chapter{Geometry Optimization with TROPT}
\input{tropt}

\chapter{Minimum Energy Path with MEPGS}
\input{mepgs}

\chapter{Constraints for Geometry Optimization}
\input{constraints}


\chapter{Hybrid Calculations with ONIOM}
\input{oniom}

\chapter{Hessians}
\input{hess}

\chapter{Vibrational frequencies}
\input{vib}

\chapter{DPLOT}
\input{dplot.tex}

\chapter{Electron Transfer Calculations with ET}
\input{etrans}

\chapter{Properties}
\input{property.tex}

\chapter{VSCF}
\input{vscf.tex}

\chapter{Pseudopotential plane-wave density functional theory (NWPW)}
\input{pspw.tex}

\chapter{Electrostatic potentials}
\input{esp.tex}

\chapter{Prepare}
\input{prepare.tex}

\chapter{Molecular dynamics}
\input{nwmd.tex}

\chapter{Analysis}
\input{analysis.tex}

\chapter{Combined quantum and molecular mechanics}
\input{qmmm}

\chapter{File formats}
\input{fileformats.tex}

%\chapter{Pseudopotential plane-wave density functional theory (NWPW)}
%\input{pspw.tex}

\chapter{Dynamical Nucleation Theory Monte Carlo}
\input{dntmc.tex}

\chapter{Controlling NWChem with Python}
\input{python.tex}

\chapter{Interfaces to Other Programs}
\input{interface.tex}

\clearpage
\chapter{Acknowledgments}
\input{ack}
\clearpage

\appendix

\chapter{Standard Basis Sets}
\input{knownbas}

\chapter{Sample input files}
\input{sample}

\chapter{Examples of geometries using symmetry}
\input{symex}

\chapter{Running NWChem}
\input{execution}
\end{document}
