Chemical Research Center, Hungarian Academy of Sciences
H-1525 Budapest, P.O.Box 17, Hungary
This program performs
Bond order and valence analysis
of the ab initio SCF wave functions (RHF or UHF) produced by the
widely used "Gaussian" system (G92 ... G03).
In the case of DFT calculations, the single determinant built up of the
Kohn-Sham orbitals is considered.
This program may be used to large systems, too.
Bond order and valence indices represent LCAO counterparts of the
respective classical chemical parameters introduced in
I. Mayer, Chem. Phys. Lett. 97, 270, 1983 (closed shell),
ibid. 117, 396, 1985 (open shell)...
Installation of the program:
The "tar" file contains all the necessary FORTRAN source files as well
as a "Makefile", which should be appropriate to produce the executable
by issuing the command "make" on a UNIX or Linux system. (If necessary,
replace the call to "f77" in the Makefile by the name of your FORTRAN
compiler.) The name of the executable generated is "apost".
Usage of the program:
The only input required by the program is the "formatted checkpoint
file" (Test.FChk) which is produced by the Gaussian, provided that the
FormCheck keyword is included in the Gaussian input. In the program
the file Test.FChk is used for input as the FORTRAN file fort.14,
and is copied to file "Tmp" for actual processing (file fort.15).
An alternative is to conserve the binary checkpoint file which is
produced during the Gaussian run (include %chk="filename" in the input)
and to format it by using the command "formchk" which is a part of the
Gaussian system. The formatted checkpoint file should then be renamed
(copied) to Test.Fchk (or to fort.14, if the statement
"open(14,file='Test.FChk')" has been deleted from "subroutine input".
A convenient way of using the program is to include it in the
script performing the Gaussian run; one should take care of ensuring
that "BORDER" should NOT start before Gaussian is finished. It is
desirable to delete or rename the formatted checkpoint file Test.FChk
after the calculation, in order to avoid its unwanted reuse.
Cite this program as:
I. Mayer, Program "BORDER", Version 1.0
(Chemical Research Center, Hungarian Academy of Sciences),
This version of the program is applicable up to 100 atoms,
2000 basis orbitals and 10000 primitive Gaussians
These numbers can easily be extended further by increasing
every parameter, which is equal 100, 101, 2000 or 10000.
(Parameter maxat1 should be set equal "the value of maxat"+1.) .
Please report bugs, problems etc. to the e-mail address above
- we will try our best to help you.