Description for the suite of utilities to 
    generate cube files with GAMESS.
         Version 1.1, 15.12.04
      FMO 2.0 or higher required
           Dmitri G. Fedorov
              AIST, Japan
-----------------------------------------


GAMESS can produce two kinds of cube files containing electron density

1. Gaussian-like
2. sparse GAMESS cube files in native format

Three basic ways to create cube files are described in:

h2o.cube.inp        Gaussian-like, total 2-body density
h2o.cube.mon.inp    Gaussian-like, selected monomer densities 
h2o.scube.inp       sparse GAMESS, total 1 and 2 body density

The following utilities are provided:

scubecon.c          convert sparse -> Gaussian-like
cubediff.c          subtract two Gaussian-like cube files. Useful to
                    subtract 2 and 1-body densities.
scubemon.c          extract monomer densities from a sparse 1-body cube
                    file.
grabcube            extract cube data from a GAMESS punch file

The recommended utility to plot Gaussian cube files is Molekel:
http://www.cscs.ch/molekel/

An alternative is Molden:
http://www.cmbi.kun.nl/~schaft/molden/molden.html

Sparse format is described in scube.readme. Note that sparse format is 
normally used for a grid including the total molecule or at least the larger
part of it. 

Why is the sparse format better?

1. All monomer densities are contained and can be easily extracted.
2. Much less disk space (and memory) is required (except for very small cases).
3. Computation is faster (because unneeded empty grid space is skipped
for dimers).
4. Other FMO-specific processing can be performed. 

For convenience, scripts and programs were executed for this suite as follows: 
   grabcube h2o.scube.dat
   scubecon < h2o.scube.1.scube > h2o.scube.1.cube
   scubecon < h2o.scube.2.scube > h2o.scube.2.cube
   cubediff h2o.scube.2.cube h2o.scube.1.cube > h2o.scube.2-1.cube

version history
1.1 26.11.04 introduced scubemon.c and grabcube, slightly changed sparse cube 
             file format 
1.0 26.11.04 first release: scubecon.c, cubediff.c.