diff --git a/doc/user/driver.tex b/doc/user/driver.tex new file mode 100644 index 0000000000..397b475084 --- /dev/null +++ b/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 +\end{verbatim} + +The value specified for the integer \verb+ntpopt+ defines the maximum +number of geometry optimization steps. + +\begin{verbatim} + CVGOPT +\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 +\end{verbatim} + +The value specified for the integer \verb+linopt+ defines the maximum +number of energy points during any linear search. + +\begin{verbatim} + INHESS +\end{verbatim} + +\begin{verbatim} + MODUPD +\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 +\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 +\end{verbatim} + +The value specified for the integer \verb+moddir+ defines +which normal mode of displacement to follow initially in the +transition state search. diff --git a/doc/user/property.tex b/doc/user/property.tex index eabd5a4cc1..9d0585114c 100644 --- a/doc/user/property.tex +++ b/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