Program FUZZY, Version 1.01
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Calculating:
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A) Conventional (Hilbert space) bond orders and valences
(I. Mayer, Chem. Phys.Lett. 97, 270, 1983....)
B) Mulliken and "fuzzy atom" populations
C) "Fuzzy atoms" bond orders and valences
(I. Mayer and P. Salvador, Chem. Phys. Letters 383, 368, 2004)
Cite this program as:
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I. Mayer and P. Salvador, Program "FUZZY", Version 1.01, Girona, Ocober 2003.
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The gzipped tar contains the Fortran code and the Makefile, as well as
a small script "fuzzydimens" with the data "dimension.data" permitting
to change in an easy way the dimensions of all routines. Parameters are
"nmax" maximum number of basis orbitals and "maxat" maximum number
of atoms.
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The program has been written by using parts of the program APOST by
I. Mayer and A. Hamza, Budapest, 2000-2003.
The numerical integration utilizes the subroutines for Lebedev
quadrature downloaded from CCL. The appropriate reference is:
V.I. Lebedev, and D.N. Laikov, Doklady Mathematics, 59, No. 3, 477 (1999)
We are extremely grateful for the possibility of using these routines!
e-mails: mayer@chemres.hu, pedro.salvador@udg.es
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USAGE:
The input of the program is the "Formatted checkpoint file" generated
in a Gaussian run. Its name is Test.FChk. To generate it, include in the
Gaussian input the keyword FormCheck. (It can also be generated by
the "formchk" utility from the binary checkpoint file.)
The default integration grid is 30 radial by 110 angular points per atom
To change it, prepare a formatted (non-binary) fortran file "60" (fort.60
under Linux) with two integers: the number of the radial and angular
points. (As only some predetermined numbers of angular points are possible,
the program will take the next which is lower than or equal to the
selected one.)
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Remark on
THE POSSIBILITY OF USING DIFFERENT WEIGHT FUNCTIONS:
The present program uses the weight functions of the different atoms in
different points of space according to the scheme which was originally
proposed by Becke for doing efective numerical integrations (A. D. Becke,
J. Chem. Phys. 88, 2547, 1988). This function is calculated by the function
"wat" (see file wat.f), by using the atomic radii specified in subroutine
"prepar" (see file numint.f) and calling different functions in wat.f.
One may replace this function "wat" by his own weight function by writing
an appropriate "function wat(ii,x,y,z)" instead to ours. (The first
argument is the atom for which the weight function is calculated, the
remaining ones are the Cartesian laboratory coordinates of an arbitrary
point in space.) This function should be non-negative, and in every point
of space the weight functions of the different atoms should sum to 1.
(The above conditions in LaTeX notations:
w_A(x,y,z) \ge 0 and \sum_A w_A(x,y,z) \equiv 1.)