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included Pawel's frame script for the documentation and updated the SCF, CCSD and MCSCF documentation to reality

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This commit is contained in:
Robert Harrison 1997-07-30 02:04:00 +00:00
parent ee89e1d7c3
commit de4f751a0d
7 changed files with 612 additions and 50 deletions
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32
doc/htmlize
View file

@ -9,7 +9,6 @@ if ($#argv != 1) then
exit 1
endif
set WWWDIR=/msrc/doc/www/changes/docs/nwchem/doc
set TMP=tmp.$$
@ -26,6 +25,8 @@ foreach document ($1)
echo " Cleaning and making $document.ps"
goto doit
make clean >& /dev/null
make $document.ps >& $document.latex.log
@ -145,11 +146,38 @@ foreach document ($1)
exit 1
endif
# Now run Pawel's magic perl script to make the frames
doit:
if (! $?NWCHEM_TOP ) then
echo " NWCHEM_TOP is not defined ... cannot generate frames"
else if (! -e $NWCHEM_TOP/doc/make_manual.pl) then
echo " $NWCHEM_TOP/doc/make_manual.pl missing ... cannot generate frames"
else
echo " Making frames"
pushd $WWWDIR/$document > /dev/null
if ($document == "user") then
set title = "NWChem User Manual"
else if ($document == "prog") then
set title = "NWChem Programmers Manual"
else
set title = "NWChem Manual"
endif
$NWCHEM_TOP/doc/make_manual.pl $document.html "$title"
if ($status != 0) then
echo " Making the frames failed"
endif
popd > /dev/null
endif
# Hopefully all is OK
echo " Done with $document"
/bin/rm -f $TMP $document
/bin/rm -rf $TMP $document
end

192
doc/make_manual.pl Executable file
View file

@ -0,0 +1,192 @@
#!/msrc/apps/bin/perl5
###########################
# latex2HTML wrapper script
# Pawel Wolinski
# pwolinsk@comp.uark.edu
# 5/21/97
###########################
#
# This script takes the output of htmlize (munged latex2html)
# and adds the frame based indexing
#
$input_dir =".";
$output_dir=".";
$title="NWChem User Documentation";
if ($ARGV[0] eq "") {&print_usage;exit(0);} else {$start_file=$ARGV[0];}
if ($ARGV[1] ne "") {$title=$ARGV[1];}
&make_contents_cover($input_dir,$output_dir,$start_file);
&make_manuals($output_dir,$title);
#-----------------------subroutines-------------------
sub make_contents_cover {
local ($in_dir,$out_dir,$start_f)=@_;
$r1=<<EOT;
.*<IMG ALIGN=BOTTOM ALT="next".*
<B>.*Next:</B>.*
<B>.*Up:</B>.*
<B>.*Previous:</B>.*</A>*.
EOT
$r2=<<EOT2;
<script>
var ontop=true;
function focus_me() {
if (ontop) {self.focus();}
}
function toggle_ontop() {
if (ontop==true) ontop=false;
else ontop=true;
focus_me();
}
function index() {
if (self.name=="contentsWin") {
self.opener.location="index.html";
self.close();
}
}
function windows_man() {
if (self.name=="contents_frame") {
top.location="windows_man.html";
}
}
</script>
EOT2
$r3=<<EOT5;
<table>
<tr>
<td><font size=-1><i><input type=\"button\" value=\"frames\" onClick=\"index()\"></i></font></td>
<td><font size=-1><i><input type=\"button\" value=\"windows\" onClick=\"windows_man()\"></i></font></td>
<td width=100%></td>
<td><font size=-1><i><input type=\"button\" value=\"on top\" onClick=\"toggle_ontop()\"></i></font></td>
</tr>
</table>
EOT5
if (!(open(F,"$in_dir/node2.html"))) {
print stderr "make_manual: Cannot find the contents file \"node2.html\" - terminating!\n\n";
exit(0);
}
close(F);
if (!(open(F,"$in_dir/$start_f"))) {
print stderr "make_manual: Cannot find the start file \"$start_f\" - terminating!\n\n";
exit(0);
}
close(F);
$contents=`cat $in_dir/node2.html`;
$cover =`cat $in_dir/$start_f`;
$contents=~s/$r1//g;
$contents=~s/<HR>//g;
$contents=~s/<BR> <P>//ig;
$cover =~s/<H2>*.<\/H2>//g;
$cover =~s/<UL>.*<\/UL>//gs;
$cover =~s/<HR>//g;
if ($cover=~/<A HREF.*>\s*Compressed postscript<\/A>/i)
{$comp_postscript=$&;}
if ($cover=~/<A HREF.*>\s*Postscript<\/A>/i)
{$postscript=$&;}
if ($cover=~/<ISINDEX.*>/i)
{$search=$&;}
$cover =~s/<P>.*Compressed Postscript<\/A>//ig;
$cover =~s/<P>.*Postscript<\/A>//ig;
$cover =~s/<ISINDEX.*>//gi;
$contents=~s/<\/HEAD>/<base target=\"main\">\n$r2<\/HEAD>/g;
$contents=~s/<BODY/<BODY onBlur=\"focus_me()\"/;
$contents=~s/<H2>/<font size=-1><i><form>$r3$comp_postscript $postscript<\/form><\/i><\/font>\n$search\n<H2>/g;
open(F,">$out_dir/contents.html");
print F $contents;
close(F);
open(F,">$out_dir/cover.html");
print F $cover;
close(F);
}
sub print_usage {
print <<EOT2;
usage: make_manual.pl [start file] ["title"]
start file: root file of the latex2html tree
title : (optional) title displayed in browser's
header bar; default="NWChem User Documentation"
EOT2
}
sub make_manuals {
local($out_dir,$tit)=@_;
$frames_index=<<EOT3;
<html>
<head>
<title>$tit</title>
<script>
<!--
window.name="something";
//-->
</script>
</head>
<frameset cols="300,*" border=1>
<frame name="contents_frame" scrolling="yes" src="contents.html">
<frame name="main" src="cover.html">
</frameset>
</html>
EOT3
$cover=`cat cover.html`;
if ($cover=~/<body.*<\/body>/is) {
$cover=$&;
$cover=~s/<body/<body onLoad=\"show_contents()\"/i;
}
$windows_index=<<EOT4;
<html>
<head>
<title>$tit</title>
<script>
<!--
var toolkit=java.awt.Toolkit.getDefaultToolkit();
var screen_size=toolkit.getScreenSize();
screen_h=screen_size.height;
function show_contents() {
win_features="toolbar=no,scrollbars=yes,status=no,dircetories=no,resizable=yes,width=300,height="+screen_h;
contents=window.open
("contents.html","contentsWin",win_features);
}
window.name="main";
//-->
</script>
</head>
$cover
</html>
EOT4
open(F,">$out_dir/index.html");
print F $frames_index;
close(F);
open(F,">$out_dir/windows_man.html");
print F $windows_index;
close(F);
}

55
doc/user/ccsd.tex
View file

@ -1,26 +1,29 @@
\label{sec:ccsd}
{\bf Some corrections/additions still pending?}
\section{Background and Capabilities}
The NWChem coupled cluster module is primarily the work of Alistair
Rendell and Rika Kobayashi, and is derived from the Titan parallel
coupled cluster program.
The NWChem coupled cluster energy module is primarily the work of
Alistair Rendell and Rika Kobayashi, with contributions from David
Bernholdt, and is derived from the Titan parallel coupled cluster
program. The gradients program is the work of Kobayashi and
Bernholdt, with contributions from Harrison.
The coupled cluster code can perform calculations with full iterative
treatment of single and double excitations and non-iterative inclusion
of triple excitation effects. It is presently limited to closed-shell
(RHF) references. It is {\em not} presently possible to freeze core or
virtual orbitals.
\section{Control Directives}
(RHF) references.
The operation of the coupled cluster code is controlled by the input
block
\begin{verbatim}
CCSD
...
[MAXITER <integer maxiter default 20>]
[THRESH <real thresh default 10^-6>]
[TOL2E <real tol2e default min(10^-12 , 0.01*$thresh$)>]
[DIISBAS <integer diisbas default 5>]
[FREEZE [[core] (atomic || <integer nfzc default 0>)] \
[virtual <integer nfzv default 0>]]
[IPRT <integer IPRT default 0>]
[PRINT ...]
[NOPRINT ...]
END
\end{verbatim}
Note that the keyword \verb+CCSD+ is used for the input block
@ -28,17 +31,17 @@ regardless of the actual level of theory desired (specified with the
\verb+TASK+ directive). The following directives are recognized
within the \verb+CCSD+ group.
\subsection{{\tt MAXITER} --- Maximum number of iterations}
\section{{\tt MAXITER} --- Maximum number of iterations}
The maximum number of iterations is set to 20 by default. This should
be quite enough for most calculations, although particularly
troublesome cases may require an increase.
troublesome cases may require more.
\begin{verbatim}
MAXITER <integer maxiter default 20>
\end{verbatim}
\subsection{{\tt THRESH} --- Convergence threshold}
\section{{\tt THRESH} --- Convergence threshold}
Controls the convergence threshold for the iterative part of the
calculation. Both the RMS error in the amplitudes {\em and} the
@ -58,15 +61,15 @@ The variable \verb+tol2e+ is used in determining the integral
screening threshold for the evaluation of the energy and related
quantities.
{\em CAUTION! At the present time, the \verb+tol2e+ parameter only
effects the three- and four-virtual contributions, and the triples,
{\em CAUTION!} At the present time, the \verb+tol2e+ parameter only
affects the three- and four-virtual contributions, and the triples,
all of which are done ``on the fly''. The transformations
used for the other parts of the code currently have a hard-wired
threshold of $10^{-12}$. The default for \verb+tol2e+ is set to match
this, and since user input can only make the threshold smaller,
setting this parameter can only make calculations take longer.}
setting this parameter can only make calculations take longer.
\subsection{{\tt DIISBAS} --- DIIS subspace dimension}
\section{{\tt DIISBAS} --- DIIS subspace dimension}
Specifies the maximum size of the subspace used in DIIS convergence
acceleration. Note that DIIS requires the amplitudes and errors be
@ -82,7 +85,17 @@ storage are being considered, but have not yet been implemented.}
DIISBAS <integer diisbas default 5>
\end{verbatim}
\subsection{{\tt IPRT} --- Debug printing}
\section{{\tt FREEZE} --- Freezing orbitals}
\begin{verbatim}
[FREEZE [[core] (atomic || <integer nfzc default 0>)] \
[virtual <integer nfzv default 0>]]
\end{verbatim}
This directive is idential to that used in the MP2 module, Section
\ref{mp2:core}.
\section{{\tt IPRT} --- Debug printing}
This directive controls the level of output from the code, mostly to
facilitate debugging and the like. The larger the value, the more
@ -93,7 +106,7 @@ values seem to be \verb+IPRT+ $>$ 5, 10, and 50.
IPRT <integer IPRT default 0>
\end{verbatim}
\subsection{PRINT and NOPRINT}
\section{PRINT and NOPRINT}
The coupled cluster module supports the standard NWChem print control
keywords, although very little in the code is actually hooked into

43
doc/user/mcscf.tex
View file

@ -1,39 +1,31 @@
\label{sec:mcscf}
{\bf This is junk ... I'm reworking it.}
The NWChem multiconfiguration SCF (MCSCF) module can currently perform
complete active space SCF (CASSCF) calculations with at most 20 active
orbitals and about 500 basis functions.
orbitals and about 500 basis functions. It planned to extend it to
handle 1000+ basis functions.
\begin{verbatim}
MCSCF
STATE <string state>
ACTIVE <integer nactive>
ACTELEC <integer nactelec>
MULTIPLICITY <integer multiplicity>
[SYMMETRY <integer symmetry default 1>]
[VECTORS [[input] <string input_file default $file_prefix$.movecs>]
[swap <integer vec1 vec2> ...] \
[output <string output_file default input_file>] \
[lock]
[HESSIAN (exact||onel)]
[MAXITER <integer maxiter default 20>]
[THRESH <real thresh default 1.0e-4>]
[TOL2E <real tol2e default 1.0e-9>]
[LEVEL <real shift default 0.1d0>]
END
\end{verbatim}
Note that the \verb+ACTIVE+, \verb+ACTELEC+, and \verb+MULTIPLICITY+
directives are {\em required}.
directives are {\em required}. The symmetry and multiplicity may
alternatively be entered using the \verb+STATE+ directive.
\section{{\tt ACTIVE} --- Number of active orbitals}
@ -87,6 +79,21 @@ E.g., to specify a $B_1$ state when using the $C_{2v}$ group
symmetry 3
\end{verbatim}
\section{{\tt STATE} --- Symmetry and multiplicity}
The electronic state (spatial symmetry and multiplicity) may
alternatively be specified using the conventional notation for an
electronic state, such as $^3B_2$ for a triplet state of $B_2$
symmetry. This would be accomplished with the input
\begin{verbatim}
state 3b2
\end{verbatim}
which is equivalent to
\begin{verbatim}
symmetry 4
multiplicity 3
\end{verbatim}
\section{{\tt VECTORS} --- Input/output of MO vectors}
\label{sec:mcscfvectors}
@ -102,10 +109,14 @@ See Section \ref{sec:vectors} for an example.
Output orbitals of a converged MCSCF calculation are canonicalized as
follows:
\begin{itemize}
\item Doubly occupied and occupied orbitals diagonalize the
corresponding blocks of an effective Fock operator.
\item Active orbitals are chosen as natural orbitals by
\item Doubly occupied and unoccupied orbitals diagonalize the
corresponding blocks of an effective Fock operator. Note that in
the case of degenerate orbital energies this does not fully
determine the orbtials.
\item Active-space orbitals are chosen as natural orbitals by
diagonalization of the active space 1-particle density matrix.
Note that in the case of degenerate occupations that this
does not fully determine the orbitals.
\end{itemize}
\section{{\tt HESSIAN} --- Select preconditioner}

6
doc/user/property.tex
View file

@ -6,9 +6,9 @@
\end{verbatim}
The following properties can be extracted from
Hartree-Fock ( closed-shell RHF, open-shell ROHF,
and open-shell UHF ) wavefunctions, as well as
DFT ( closed-shell and open-shell spin unrestricted )
Hartree-Fock (closed-shell RHF, open-shell ROHF,
and open-shell UHF) wavefunctions, as well as
DFT (closed-shell and open-shell spin unrestricted)
wavefunctions.
\begin{itemize}

328
doc/user/scf.tex
View file

@ -117,9 +117,10 @@ For example, to disable use of symmetry in Fock matrix construction:
The default in the SCF module calculation is to force symmetry
adaption of the molecular orbitals. This does not affect the speed of
the calculation, but the resulting orbitals may be symmetry
contaminated for some problems. This is especially likely if the
calculation is started using orbitals from a distorted geometry.
the calculation, but without explicit adaption the resulting orbitals
may be symmetry contaminated for some problems. This is especially
likely if the calculation is started using orbitals from a distorted
geometry.
The underlying assumption in the use of symmetry in Fock matrix
construction is that the density is totally symmetric. If the orbitals
@ -147,7 +148,7 @@ typically much greater than this threshold.
It is generally not necessary to set this parameter directly. Specify
instead the required precision in the wavefunction, using the
\verb+THRESH+ directive (Section \ref{sec:thresh}). The default
threshold is the minimum of $10^{-7}$ and $0.01$ times the requested
threshold is the minimum of $10^{-7}$ and 0.01 times the requested
convergence threshold for the SCF calculation (Section
\ref{sec:thresh}). This is suitable for nearly all purposes, though a
more relaxed value of $10^{-6}$ might accelerate exploratory
@ -167,7 +168,8 @@ directive is, for example:
\begin{verbatim}
VECTORS [[input] (<string input_movecs default atomic>) || \
(project <string basisname> <string filename>)] \
(project <string basisname> <string filename>) || \
(fragment <string file1> [<string file2> ...])] \
[swap [alpha||beta] <integer vec1 vec2> ...] \
[output <string output_filename default input_movecs>] \
[lock]
@ -198,6 +200,14 @@ source of the input molecular orbital vectors as any of the following:
the geometry used for the previous calculations must have the atoms
in the same order and in the same orientation as the current
geometry.
\item \verb+FRAGMENT file1 ...+ --- assembles starting MO vectors from
previously performed calculations on fragments of the system and is
described in more detail in Section \ref{sec:fragguess}. Even
though there are some significant restrictions in the use of the
initial implementation of this method (see Section
\ref{sec:fragguess}), this is the most powerful initial guess option
within the code. It is particularly indispensible for open shell
metallic systems.
\end{itemize}
The molecular orbitals are saved every iteration if more than 600
@ -297,6 +307,314 @@ a case, the \verb+LOCK+ directive can be used to prevent the SCF
calculation from changing the ordering, even if the orbital energies
change.
\subsection{Superposition of fragment molecular orbitals}
\label{sec:fragguess}
The fragment initial guess is particularly useful in the following
instances:
\begin{itemize}
\item The system naturally decomposes into molecules that can be
treated individually, e.g., a cluster.
\item One or more fragments are particularly hard to converge and
therefore much time can be saved by converging them independently.
\item A fragment (e.g., a metal atom) must be prepared with a specific
occupation. This can often be readily accomplished with a
calculation on the fragment using dummy charges to model a ligand
field.
\item The atomic initial guess currently does not work correctly in
the presence of ECPs. Independenly converging fragments with ECPs
can save a lot of resources.
\item The molecular occupation predicted by the atomic initial guess
is often wrong for systems with heavy metals which may have
partially occupied orbitals with lower energy than some doubly
occupied orbitals. The fragment initial guess avoids this problem.
\end{itemize}
\begin{verbatim}
VECTORS [input] fragment <string file1> [<string file2> ...]
\end{verbatim}
The molecular orbitals are formed by superimposing the previously
generated orbitals of fragments of the molecule being studied. These
fragment molecular orbitals must be in the same basis as the current
calculation. The input specifies the files containing the fragment
molecular orbitals. For instance, in a calculation on the water
dimer, one might specify
\begin{verbatim}
vectors fragment h2o1.movecs h2o2.movecs
\end{verbatim}
where \verb+h2o1.movecs+ contains the orbitals for the first fragment, and
\verb+h2o2.movecs+ contains the orbitals for the second fragment.
A complete example of the input for a calculation on the water
dimer using the fragment guess is as follows:
\begin{verbatim}
start dimer
title
Water dimer SCF using fragment initial guess
geometry dimer
O -0.595 1.165 -0.048
H 0.110 1.812 -0.170
H -1.452 1.598 -0.154
O 0.724 -1.284 0.034
H 0.175 -2.013 0.348
H 0.177 -0.480 0.010
end
geometry h2o1
O -0.595 1.165 -0.048
H 0.110 1.812 -0.170
H -1.452 1.598 -0.154
end
geometry h2o2
O 0.724 -1.284 0.034
H 0.175 -2.013 0.348
H 0.177 -0.480 0.010
end
basis
o library 3-21g
h library 3-21g
end
set geometry h2o1
scf; vectors input atomic output h2o1.movecs; end
task scf
set geometry h2o2
scf; vectors input atomic output h2o2.movecs; end
task scf
set geometry dimer
scf
vectors input fragment h2o1.movecs h2o2.movecs \
output dimer.movecs
end
task scf
\end{verbatim}
First, the geometry of the dimer and the two monomers are specified
and given names. Then, after the basis specification, calculations
are performed on the fragments by setting the geometry to the
appropriate fragment (Section \ref{sec:set}) and redirecting the
output molecular orbitals to an appropriately named file. Note also
that use of the atomic initial guess is forced, since the default
initial guess is to use any existing MOs which would not be
appropriate for the second fragment calculation. Finally, the dimer
calculation is performed by specifying the dimer geometry, indicating
use of the fragment guess, and redirecting the output MOs.
The following points are important in using the fragment initial guess:
\begin{enumerate}
\item The fragment calculations must be in the same basis set as the
full calculation.
\item The order of atoms in the fragments and the order in which the
fragment files are specified must be such that when the fragment
basis sets are concatentated all the basis functions are in the same
order as in the full system. This is readily accomplished by first
generating the full geometry with atoms for each fragment
contiguous, splitting this into numbered fragments and specifying
the fragment MO files in the correct order on the \verb+VECTORS+
directive.
\item The occupation of orbitals is preserved when they are merged
from the fragments to the full molecule and the resulting occupation
must match the requested occupation for the full molecule. E.g., a
triplet ROHF calculation must be comprised of fragments that have
a total of exactly two open-shell orbtials.
\item Because of these restrictions, it is not possible to introduce
additional atoms (or basis functions) into fragments for the purpose
of cleanly breaking real bonds. However, it is possible, and highly
recommended, to introduce additional point charges to simulate the
presence of other fragments.
\item MO vectors of partially occupied or strongly polarized systems
are very sensitive to orientation. While it is possible to specify
the same fragment MO vector file multiple times in the
\verb+VECTORS+ directive, it is usually much better to do a separate
calculation for each fragment.
\end{enumerate}
A more involved example is now presented. We wish to model the sextet
state of Fe(III) complexed with water, imidazole and a heme with a net
unit positive charge. The default atomic guess does not give the
correct $d^5$ occupation for the metal and also gives an incorrect
state for the double anion of the heme. The following performs
calculations on the all of the fragments. Things to note are:
\begin{enumerate}
\item The use
of a dummy $+2$ charge in the initial guess on the heme which in part
simulates the presence of the metal ion, and also automatically forces
an additional two electrons to be added to the system (the default net
charge being zero).
\item The iron fragment calculation (charge +3, $d^5$, sextet) will
yield the correct open-shell occupation for the full system. If,
instead, the {\it d}-orbitals were partially occupied (e.g., the doublet
state) it would be useful to introduce dummy charges around the iron
to model the ligand field and thereby lift the degeneracy to obtain
the correct occupation.
\item $C_s$ symmetry is used for all of the calculations. It is not
necessary that the same symmetry be used in all of the
calculations, provided that the order and orientation of the atoms
is preserved.
\item The \verb+unset scf:*+ directive is used immediately before
the calculation on the full system so that the default name for the
output MO vector file can be used, rather than having to specify it
explicitly.
\end{enumerate}
\begin{verbatim}
start heme6a1
title ; heme-H2O (6A1) from M.Dupuis
############################################################
# Define the geometry of the full system and the fragments #
############################################################
geometry full-system
symmetry cs
H 0.438 -0.002 4.549
C 0.443 -0.001 3.457
C 0.451 -1.251 2.828
C 0.452 1.250 2.828
H 0.455 2.652 4.586
H 0.461 -2.649 4.586
N1 0.455 -1.461 1.441
N1 0.458 1.458 1.443
C 0.460 2.530 3.505
C 0.462 -2.530 3.506
C 0.478 2.844 1.249
C 0.478 3.510 2.534
C 0.478 -2.848 1.248
C 0.480 -3.513 2.536
C 0.484 3.480 0.000
C 0.485 -3.484 0.000
H 0.489 4.590 2.664
H 0.496 -4.592 2.669
H 0.498 4.573 0.000
H 0.503 -4.577 0.000
H -4.925 1.235 0.000
H -4.729 -1.338 0.000
C -3.987 0.685 0.000
N -3.930 -0.703 0.000
C -2.678 1.111 0.000
C -2.622 -1.076 0.000
H -2.284 2.126 0.000
H -2.277 -2.108 0.000
N -1.838 0.007 0.000
Fe 0.307 0.000 0.000
O 2.673 -0.009 0.000
H 3.238 -0.804 0.000
H 3.254 0.777 0.000
end
geometry ring-only
symmetry cs
H 0.438 -0.002 4.549
C 0.443 -0.001 3.457
C 0.451 -1.251 2.828
C 0.452 1.250 2.828
H 0.455 2.652 4.586
H 0.461 -2.649 4.586
N1 0.455 -1.461 1.441
N1 0.458 1.458 1.443
C 0.460 2.530 3.505
C 0.462 -2.530 3.506
C 0.478 2.844 1.249
C 0.478 3.510 2.534
C 0.478 -2.848 1.248
C 0.480 -3.513 2.536
C 0.484 3.480 0.000
C 0.485 -3.484 0.000
H 0.489 4.590 2.664
H 0.496 -4.592 2.669
Bq 0.307 0.0 0.0 charge 2 # simulate the iron
end
geometry imid-only
symmetry cs
H 0.498 4.573 0.000
H 0.503 -4.577 0.000
H -4.925 1.235 0.000
H -4.729 -1.338 0.000
C -3.987 0.685 0.000
N -3.930 -0.703 0.000
C -2.678 1.111 0.000
C -2.622 -1.076 0.000
H -2.284 2.126 0.000
H -2.277 -2.108 0.000
N -1.838 0.007 0.000
end
geometry fe-only
symmetry cs
Fe .307 0.000 0.000
end
geometry water-only
symmetry cs
O 2.673 -0.009 0.000
H 3.238 -0.804 0.000
H 3.254 0.777 0.000
end
############################
# Basis set for everything #
############################
basis nosegment
O library 6-31g*
N library 6-31g*
C library 6-31g*
H library 6-31g*
Fe library "Ahlrichs pVDZ"
end
##########################################################
# SCF on the fragments for initial guess for full system #
##########################################################
scf; thresh 1e-2; end
set geometry ring-only
scf; vectors atomic swap 80 81 output ring.mo; end
task scf
set geometry water-only
scf; vectors atomic output water.mo; end
task scf
set geometry imid-only
scf; vectors atomic output imid.mo; end
task scf
charge 3
set geometry fe-only
scf; sextet; vectors atomic output fe.mo; end
task scf
##########################
# SCF on the full system #
##########################
unset scf:* # This restores the defaults
charge 1
set geometry full-system
scf
sextet
vectors fragment ring.mo imid.mo fe.mo water.mo
maxiter 50
end
task scf
\end{verbatim}
\subsection{Atomic guess orbitals with charged atoms}
\label{sec:atomscf}

6
doc/user/user.tex
View file

@ -1,4 +1,4 @@
% $Id: user.tex,v 1.25 1997-06-20 14:19:26 d3g681 Exp $
% $Id: user.tex,v 1.26 1997-07-30 02:04:00 d3g681 Exp $
\documentstyle[fullpage,12pt,fleqn]{book}
\setlength{\parskip}{6pt}
@ -69,8 +69,8 @@
\chapter{Coupled Cluster Calculations}
\input{ccsd.tex}
\chapter{Four-Index Transformation}
\input{fourindex}
%\chapter{Four-Index Transformation}
%\input{fourindex}
%%\chapter{Plane-wave periodic DFT}
%%\input{plnwv.tex}