CCL Home Page
Up Directory CCL README
The program and data files come from Mike Peterson from Department of
Chemistry at the University of Toronto, E-mail:
Tel: (416) 978-7094, Fax: (416) 978-8775), the place where MONSTERGAUSS lives.
This program will extract basis sets listed in the book:
"Handbook of Gaussian Basis Sets" by R. Poirier, R. Kari and I.G. Csizmadia
Elsevier Science, New York, 1985. The basis sets are listed in the format
required by MonsterGauss program, but can be easlily edited to formats
required by other programs. The basis sets are referenced as in the book.
You need the book (or numbers of basis sets from the book to use the program)
to use the program.

The directory basissets contains files unpacked, while file basissets.tar.Z
is a compressed tar archive with the same file.

Here is an example of usage:

 kekule 1> basis    ! assuming you called this program basis

 Basis set extraction program
 Enter file name for basis set output: carbon.out  !basis set goes to this file
 Enter atomic number (0 to stop): 12 
 For a basis set numbered 20.3.2, the major table number is 3
 and the minor table number is 2.
 The program will give back all minor tables for a given major table number.
 Enter major table number: 4
 Enter atomic number (0 to stop): 0
 kekule 2> 

===================== how to install the program ==========

Before the compilation you need to modify the program by making ZDIR variable
pointing at the directory where the basis*.dat files reside -- search for line
      DATA ZDIR/'//alchemy/u0/mgauss/basis/'/
E.g., to test this program I changed this line to:
      DATA ZDIR/'/pub/ftp/pub/chemistry/basissets/'/

Copy basis*.dat files to this directory. Remember about the slash (/) at the
end of path name for UNIX type machines (or \ for MS-DOS).

Then compile basis.f (by hand or using makefile) and place it in some
directory which is in you path (e.g. /usr/local/bin).

The software comes to you with no warantees. Report bugs to:
Mike Peterson from Department of Chemistry at the University of Toronto,
Tel: (416) 978-7094, Fax: (416) 978-8775).

Compiled by Jan Labanowski (all mistakes are mine, not his...)
Modified: Thu Nov 4 17:00:00 1993 GMT
Page accessed 8957 times since Sat Apr 17 21:34:23 1999 GMT