This subdirectory contains several sample DeFT input files.  The DeFT shell
included in this subdirectory is discussed in the installation document found
in the parent directory.  To run the input in acetone.dft, for example, one
need only type in

       DeFT acetone

or

       DeFT acetone &

to run in the background.

Many of the input files have _a, _b, _c, _d, ... in their names.  Often, this
is done for illustrative purposes, to reinforce the fact that some types of
DeFT runs require a restart file from a previous run (for example, this is
necessary for vibrational analyses and constrained MESP fitting procedures).
Therefore, the _b file uses the restart file from the _a run, the _c file
uses the restart file from the _b run, etc. etc.  In practise, you will most
likely just retain the same filenames.  You are *not* required to use distinct
new filenames for subsequent runs using previously created restart files.
Restart files are not included in this distribution, as they are binary files.
Therefore, to run ethylene_b.dft, for example, you will need to first run
ethylene_a.dft and transfer its restart file, ethylene_a.rst, to ethylene_b.rst

Samples of straightforward geometry optimizations are given by:

   1,3-difluorobenzene.dft
   2-hydroxybicyclopentane.dft
   acetone.dft
   acetylene.dft
   allene.dft
   ammonia.dft
   benzene.dft
   benzaldehyde.dft
   bh4-.dft                    (geometry defined using internal coordinates)
   disilyl_ether.dft
   ethane.dft
   ethanol.dft
   ethylene_a.dft              (geometry defined using internal coordinates)
   furan.dft
   hcn_a.dft                   (geometry defined using internal coordinates)
   hydroxysulphane.dft
   methanol.dft                (geometry defined using internal coordinates)
   methylamine.dft
   neopentane.dft
   nh4+.dft                    (geometry defined using internal coordinates)
   o2.dft                      (geometry defined using internal coordinates)
   water.dft

Samples of constrained geometry optimizations are given by:

   peroxide_a.dft
   peroxide_b.dft
   peroxide_c.dft

Finding a transition state is illustrated in:

   peroxide_d.dft

Performing a vibrational analysis is illustrated in:

   ethylene_b.dft  (local minimum, requires restart file from ethylene_a)
   hcn_b.dft       (local minimum, requires restart file from hcn_a)
   peroxide_e.dft  (transition state, requires restart file from peroxide_d)

The particular problems associated with calculations on atoms with partially
filled subshells are illustrated in:

   c_atom.dft
   f_atom.dft

The pros and cons of

  1) using different quality grids for the SCF and the final total energy and
     energy gradients

  2) using gradient corrections

  3) using a perturbative approach to gradient-corrections

  4) not calculating grid point weight derivatives

are highlighted in the following set of input files:

   malonaldehyde_a.dft
   malonaldehyde_b.dft
   malonaldehyde_c.dft
   malonaldehyde_d.dft
   malonaldehyde_e.dft
   malonaldehyde_f.dft
   malonaldehyde_g.dft
   malonaldehyde_h.dft
   malonaldehyde_i.dft

N.B. malonaldehyde has the *worst* errors I've error seen introduced by not
     calculating grid point weight derivatives --- in most cases the errors
     introduced are negligeable

N.B. malonaldehyde is an example of a molecule where gradient-corrections are
     absolutely necessary to properly describe the geometry --- in most cases
     only the thermochemistry absolutely requires the use of
     gradient-corrections

Unconstrained and constrained MESP fits are presented in:

   acetone_a.dft
   acetone_b.dft     (requires the restart file from acetone_a)

The use of diffuse functions is presented in:

   hydroxide_a.dft
   hydroxide_b.dft
   hydroxide_c.dft

Boys localized and canonical molecular orbitals are generated in:

   formaldehyde_a.dft
   formaldehyde_b.dft
   ch2.dft

The explicit definition of basis sets is employed in:

   hcn_a.dft
   hcn_b.dft
