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143. LCAO-MO-SCF-CI: Program for Aromatic Systems
by G. W. Pukanic, D. R. Forshey, and J. D. Wegner,
Duquesne University, Pittsburgh, Pennsylvania 15219
The program is applicable to conjugated neutral
molecules containing no more than 16 p-electrons. A
limited configuration interaction is superimposed on
the SCF ground state. Excitations are considered
between the two highest occupied and two lowest
unoccupied molecular orbitals and involve either 1
electron (mode 1) jumps or both 1 and 2 selectively.
Input consists of Cartesian coordinates of atoms;
atomic valence states, effective nuclear charges,
ionization potentials, and electron affinities; a set
of initial eigenvectors obtained from a Hückel solution
for the molecule; singlet and triplet wavefunctions and
normalization constants; the empirical parameter H°;
and a number of control cards and indices which are
described in COMMENT cards in the beginning of the
basic routine. This program requires the subroutines
JACDAG (for diagonalizing a symmetric matrix) and MMULT
(for multiplying matrices).
The program calculates the molecular ionization
potential, p-electron dipole moment, charge densities,
and singlet and triplet excitation excitation energies
and oscillator strengths. The first cited reference
contains a complete program definition and flow chart,
as well as a number of results obtained with the
program.
The calculations done by this program are described in
Theoret. Chim. Acta (Bers.), 9, 38 (1967); ibid., 288
(1968); and ibid., 10, 240 (1968).
FORTRAN IV
Lines of Code: 1950
Recommended Citation: G. W. Pukanic et al., QCPE 11,
143 (1969).
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