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QCMP057. CNINDO/D: CNDO and INDO Molecular
Orbital Program with Diorthogonalization for
Closed-Shell Molecules
by Alice Chung-Phillips, Department of
Chemistry, Miami University, Oxford, Ohio
45056
This program is a modified and extended
version of CNINDO (QCPE 141 by P. A. Dobosh)
and CNINDO-DYNAM (QCPE 274 by A. Chung-
Phillips). It yields the usual CNINDO output
for a closed-shell molecule plus the Mulliken
populations, net atomic charges and dipole
moment of deorthogonalized CNDO or INDO
wavefunction.[See, e.g., C. Giessner-
Prettre and A. Pullman, Theor. Chim Acta, 11,
159 (1968).]Details of computational
procedure and CNDO/2D results for numerous
molecules are presented in an article
entitled "Deorthogonalization of Atomic
Orbitals in the CNDO Approach" (A. Chung-
Phillips, J. Comp. Chem., December, 1988).
The special featue of dynamic data storage
built in this program (cf. QCPE 274) allows
the user to set up the maximum size, NTOTAL,
of the dynamic array storage block. The
storage actually occupied by the dynamic
arrays in the block, ITOTAL, is equal to M,
M+1, or M+2:
M = NATOMS*(16.5+4.5*NATOMS) + N*(15+8*N)
where NATOMS and N are the respective numbers
of atoms and atomic orbitals. NTOTAL and
ITOTAL represent numbers of array elements as
4-byte words. For benzene (C6H6), NATOMS =
12, N = 30, and ITOTAL = 8496; roughly 34 Kb
for array storage would be required. To
change NTOTAL, only 3 lines in the MAIN
routine need be changed; but MAIN must be
recompiled.
In the QCPE version, "NTOTAL = 25000" has
been preset, requiring roughly 200 Kb memory
to run. For this NTOTAL, the limiting
molecule is like octane (C8H18 with NATOMS =
26 and N = 50). For "NTOTAL = 75000" (or
roughly 400 Kb memory to run), the limiting
molecule is like perylene (C20H12 with NATOMS
= 32 and N = 92).
The source program consists of 381 COMMENT
lines and 1989 lines for executable
statements. The .FOR and .OBJ files for the
program, files for compiling and linking, and
an executable file of 108,978 bytes (linked
with EXEPACK and overlays) for running are
provided on two standard diskettes. Numerous
documentation files are included. To
recompile any of the source code provided,
one must use version 4.0 (or any later
version) of the Microsoft FORTRAN 77
compiler. Earlier versions of this compiler
will not work.
FORTRAN (IBM) or Microsoft FORTRAN 77
(Version 4.0 or later)
Lines of Code: 2370
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