wordsmithing and corrections

doc/user/dft.tex

@@ -276,7 +276,7 @@ appropriate citation.
   Note that functionals; \verb+vwn_2+, \verb+vwn_3+, and \verb+vwn_4+
   require both sets of parameters (the Monte Carlo parameters of
   Ceperley and Alder and VWN's RPA parameters) used in fitting the
-  homogenous electron gas correlation energy.  Functionals
+  homogeneous electron gas correlation energy.  Functionals
   \verb+vwn_1+ and \verb+vwn_5+ require only the Monte Carlo fitting
   parameters.  In order to reproduce results in the literature another
   functional was added; the \verb+vwn_1_rpa+.  This is the original

doc/user/dplot.tex

@@ -58,7 +58,7 @@ $\alpha$ and $\beta$ electron densities.
 
 This sub-directive specifies the name of the generated input to the
 {\em Insight} program. The name \verb+OUTPUT+ is reserved for the
-standard NWCHEM output.
+standard NWChem output.
 
 
 

doc/user/ecp.tex

@@ -60,7 +60,7 @@ be avoided.
 %Also, need to mention what added capability the second derivative
 %functionality will provide?  Re angular momentum limits, are you saying
 %these limits will be removed when the functionality becomes available?
-%Finallly, say why Stuttgart ECPs should be avoided?--fmr.
+%Finally, say why Stuttgart ECPs should be avoided?--fmr.
 
 ECPs are named in the same fashion as geometries or regular basis
 sets, with the default name being \verb+"ecp basis"+.  It should be

doc/user/geometry.tex

@@ -224,7 +224,7 @@ and is interpreted as follows:
 \item If the entry for \verb+<tag>+ begins with either the symbol or
   name of an element (regardless of case), then the center is treated
   as an atom of that type.  The default charge is the atomic number
-  (adjusted for the presence of ECPsby the ECP \verb+NELEC+ directive
+  (adjusted for the presence of ECPs by the ECP \verb+NELEC+ directive
   ; see Section \ref{sec:ecp}).  Additional characters can be added to
   the string, to distinguish between atoms of the same element (For
   example, the tags \verb+oxygen+, \verb+O+, \verb+o34+,

doc/user/nwargos.tex

@@ -1385,7 +1385,7 @@ of processors.
 \item
 In rare events the amount of memory set aside per node is insufficient
 to hold all atomic coordinates assigned to that node. This leads to 
-executation aborts with the message that {\tt mwm} or {\tt msa} is too
+execution which aborts with the message that {\tt mwm} or {\tt msa} is too
 small. Jobs may be restarted with additional space allocated by
 \begin{verbatim}
   extra <integer madbox>

doc/user/property.tex

@@ -28,7 +28,7 @@ wavefunctions.
 \subsection{subdirectives}
 
 Calculation of properties is accomplished via a call to
-TASK PROPERTY following the complition of an energy calculation.
+TASK PROPERTY following the completion of an energy calculation.
 Each property can be requested by means of a subdirective among
 the subdirectives provided :
 
@@ -65,7 +65,7 @@ used to store the Boys' localized molecular orbitals.
 Following the successful completion of an electronic structure
 calculation, a Natural Bond Orbital (NBO) analysis may be carried out
 in the following way.  On restart specify the TASK as PROPERTY and
-supply the sub-directive NBOFILE to the PROPERTY directive.  NWchem
+supply the sub-directive NBOFILE to the PROPERTY directive.  NWChem
 will query the rtdb and construct an ASCII file,
 \verb+<file_prefix>.gen+, that may be used as input to the stand alone
 version of the NBO program, gennbo.  \verb+<file_prefix>+ is equal to

doc/user/qmmm.tex

@@ -1,4 +1,4 @@
-% $Id: qmmm.tex,v 1.5 1997-06-24 06:41:35 d3e129 Exp $
+% $Id: qmmm.tex,v 1.6 1997-06-27 08:58:35 d3e129 Exp $
 
 \label{sec:qmmm}
 
@@ -13,7 +13,7 @@ appropriate results\footnote{c.f., Singh and Kollman, J. Comp. Chem.
   Comp. Chem. {\bf 11}, 700, (1990); J. Gao, ``Methods and
   Applications of Combined Quantum Mechanical and Molecular Mechanical
   Potentials.'' In {\it Reviews in Computational Chemistry};
-  K.~B.~Lipkowitz, D.~B.~Boyd, Eds.; VCH Publishers: New York, 199X;
+  K.~B.~Lipkowitz, D.~B.~Boyd, Eds.; VCH Publishers: New York;
   Vol. 7, pp 119-185 (1995); and M. A. Thompson and G. K. Schenter, J.
   Phys. Chem {\bf 99} 6374 (1995) }.
 

doc/user/scf.tex

@@ -741,9 +741,9 @@ cases.
 So why do things go wrong and what can be done to fix convergence
 problems?  Most problems encountered so far arise either poor initial
 guesses or from small or negative eigenvalues of the orbital Hessian.
-The atomic orbital guess is usally very good.  However, in
+The atomic orbital guess is usually very good.  However, in
 calculations on charged systems, especially with open shells,
-incorrect initial occupations may result.  The SCF might then coverge
+incorrect initial occupations may result.  The SCF might then converge
 very slowly since very large orbital rotations might be required to
 achieve the correct occupation or move charge large distances in the
 molecule.  Possible actions are

doc/user/vib.tex

@@ -1,31 +1,30 @@
-The vibrational frequencies can be computed by finite difference for
-SCF and DFT wavefunctions currently.  Drivers for other wavefunctions
-will be developed as required.  The vibrational package was integrated
-from the Utah Messkit and can use any Hessian generated from the
-driver routines.
+% $Id: vib.tex,v 1.7 1997-06-27 08:58:41 d3e129 Exp $
 
-{\it The input module for vib is under development and incomplete.}
+The nuclear hessian which is used to compute the vibrational
+frequencies can be computed by finite difference for any ab initio
+wavefunction that has analytic gradients.  An analytic nuclear hessian
+is available only for SCF.  The appropriate nuclear hessian generation
+algorithm is chosen based on the user input when \verb+TASK <theory>
+frequencies+ is the task directive.
 
-\section{Project out translations and rotations}
+The vibrational package was integrated from the Utah Messkit and can
+use any nuclear hessian generated from the driver routines.  There is
+no required input for the ``VIB'' package.  VIB computes the
+frequencies and intensities\footnote{Intensities are only computed if
+  the dipole derivatives are available; these are computed by default
+  for most methods that use the finite difference driver routines} for
+for the comptued nuclear hessian and the ``projected'' nuclear
+hessian.  The VIB module projects out the translations and rotations
+of the nuclear hessian using the standard Eckart projection algorithm.
+The VIB module also computes the zero point energy for the molecular
+system based on the frequencies obtained from the projected hessian.
 
-The VIB module can project out the translations and rotations of the
-Hessian using the standard Eckart projection algorithm.  To set this
-option you must enter the following in your input deck.
+The default mass of each atom is used unless an alternative mass is
+provided via the geometry input, (c.f., \ref{sec:geom}).  The default
+mass is the mass of the most abundant isotope of each
+element.\footnote{c.f., "The Elements" by John Emsley, Oxford
+  University Press, (C) 1989, ISBN 0-19-855237-8.} When the abundance
+was roughly equal the mass of the isotope with the longest half life
+was used.
 
-\begin{verbatim}
-  set "vib:project" true
-\end{verbatim}
 
-\section{Zero point energy}
-
-The VIB module can also compute the zero point energy for the
-molecular system.  This will automatically set the projection flag to
-remove the translations and rotations.   To compute the zero point energy
-you must enter the following in your input deck.
-
-\begin{verbatim}
-  set "vib:zero point energy" logical true
-\end{verbatim}
-
-Note: the mass of each atom is set via the geometry input, (c.f.,
-\ref{sec:geom}).