Program NEWBORDER, Version 1.00

                       Budapest, 2012
 
                         I. Mayer
Research Centre for Natural Sciences, Hungarian Academy of Sciences
         H-1525 Budapest, P.O.Box 17, Hungary

e-mail: mayer.istvan@ttk.mta.hu and mayer@chemres.hu

     
This program performs bond order and valence analysis of the ab initio SCF 
wave functions (RHF or UHF or DFT) produced by the widely used "Gaussian"
system (G92,... G03...), as well as for the singlet correlated systems
by using an improved formula (I. Mayer, to be publisher). It is NOT
APPLICABLE for UHF (unrestricted DFT) calculations; for that problems
use the original program BORDER or the program BO-SPIN-2. 

In the case of DFT calculations, the single determinant built up of the
Kohn-Sham orbitals is considered.


Bond order and valence indices represent LCAO counterparts of the 
respective classical chemical parameters; they were introduced in I. 
Mayer, Chem. Phys. Lett. 97, 270, 1983 (closed shell), ibid. 117, 396, 
1985 (open shell); also see IJQC 29, 73, 1986, and the paper about
the correction for correlated systems (I.M., to be published). 

The program incorporates some routines from I. Mayer and A. Hamza,
Program APOST, Budapest 2000. The basis bond order and valence
routine was written by I. Mayer, Budapest. 1982/83.


Installation of the program:

The "tar" file contains this Read-me file, the necessary FORTRAN source file; 
it can be compiled e.g. by the Linux gfortran or Intel's ifort compilers.
An executable is also included which is expected to run on every
"X86-based" Linux machine.

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 "newborder" 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 "NEWBORDER", Version 1.00
(research Centre for Natural Sciences, Hungarian Academy of Sciences),
Budapest, 2012.
 
 

Limitations:

This version of the program is applicable up to 100 atoms,
500 basis orbitals and 2000 primitive Gaussians
These numbers can easily be extended further by increasing
every parameter, which is equal 100, 101, 500 or 2000.
 

Bugs etc.

Please report bugs, problems etc. to the e-mail address above
- we will try our best to help you.