driver input data description

doc/user/driver.tex

@@ -0,0 +1,90 @@
+\label{sec:driver}
+
+The DRIVER module is one of two drivers to perform a geometry
+optimization function on the molecule defined by input using the
+\verb+GEOMETRY+ directive (see Section \ref{sec:geom}).  Geometry
+optimization is either an energy minimization or a transition state
+optimization. DRIVER is selected by default out of the two available
+modules to perform geometry optimization.  Selection of the other
+optimization driver STEPPER may be made through the use of a SET
+directive : ( SET OPT:DRIVER F ) .  Optional input for this module is
+specified within the compound directive,
+
+\begin{verbatim}
+  DRIVER 
+    ...
+  END
+\end{verbatim}
+
+The algorithm programmed in DRIVER is a quasi-newton optimization
+with line searches and approximate energy hessian updates.
+
+Input specified for the DRIVER module may appear anywhere in the input
+file.  In the current version of NWChem, DRIVER uses  geometries that
+are defined via Cartesian coordinates or internal coordinates. The
+latter may be user-defined with the ZMT input or may be automatically
+defined as a result of the AUTOZ option.  The initial guess nuclear
+Hessian is the identity matrix and there is an ASCII interface file to
+input a Hessian from another code.  The automatic generation of finite
+difference Hessians will be available soon. When internal coordinates
+are selected an appropriate initial hessian matrix is automatically
+created to match the internal coordinate definition.
+
+Execution of the DRIVER module calculation is invoked with a
+\verb+TASK+ directive (see Section \ref{sec:task}).
+
+No input is required for DRIVER.  If no input is present the default
+actions are to minimize the energy as a function of the geometry with a
+maximum of 20 stepper iterations.
+
+\begin{verbatim}
+  NTPOPT  <integer nptopt  default 20>
+\end{verbatim}
+
+The value specified for the integer \verb+ntpopt+ defines the maximum 
+number of geometry optimization steps.  
+
+\begin{verbatim}
+  CVGOPT  <real cvgopt  default 0.0008>
+\end{verbatim}
+ 
+The value specified for the real \verb+cvgopt+ defines the convergence
+threshold of the optimization algorithm. The convergence criterion is
+the largest component of the energy gradient for the coordinates used
+in the optimization ( cartesian or internal coordinates ).
+
+\begin{verbatim}
+  LINOPT  <integer linopt  default 10>
+\end{verbatim}
+
+The value specified for the integer \verb+linopt+ defines the maximum 
+number of energy points during any linear search. 
+
+\begin{verbatim}
+  INHESS  <integer inhess  default 0>
+\end{verbatim}
+
+\begin{verbatim}
+  MODUPD  <integer modupt  default 1>
+\end{verbatim}
+
+The value specified for the integer \verb+modupd+ defines the hessian 
+update algorithm, Fletcher-Powell update ( modupd 0 ) or
+Broyden-Fletcher-Goldfar-Shanno update ( modupd 1 )
+
+\begin{verbatim}
+  MODSAD  <integer modsad  default 0>
+\end{verbatim}
+
+The value specified for the integer \verb+modsad+ defines the type   
+of optimization to be performed, an energy minimization ( modsad 0 )
+or a transition state optimization ( modsad 1 ).
+
+
+\begin{verbatim}
+  MODDIR  <integer moddir  default 1>
+\end{verbatim}
+
+The value specified for the integer \verb+moddir+ defines    
+which normal mode of displacement to follow initially in the
+transition state search.

doc/user/property.tex

@@ -5,6 +5,27 @@
   END
 \end{verbatim}
 
+The following properties can be extracted from the wavefunction.
+
+dipole moment
+quadrupole moment
+octupole moment
+Mulliken population analysis and bond order analysis
+electrostatic potential ( diamagnetic shielding ) at nuclei + grid
+electric field at nuclei + grid
+electric field gradient at nuclei + grid
+electron density and electron wavefunction at nuclei + grid
+
+Boy's localized orbitals
+spin density
+Stone's distributed multipole analysis
+static dipole polarizabilities and hyperpolarizabilities
+dynamic dipole polarizabilitites and hyperpolarizabilities 
+
+natural bond analysis
+
+\subsection{nbofile}
+=======
 \section{nbofile}
 Following the successful completion of an electronic structure
 calculation, a Natural Bond Orbital (NBO) analysis may be carried out