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402. IDEM: A Program to Construct an Idempotent First-
Order Density Matrix from One-Electron Properties
by George A. Henderson and Francis C. Myer, Department
of Physics, Southern Illinois University, Edwardsville,
Illinois 62026
These routines enable one to determine an idempotent
first-order density matrix from one-electron
expectation values, given the matrix representatives of
the corresponding one-electron operators in a finite
basis. The method of Clinton et al.1 is used, and
various convergence-improvingtechniquesand
computational refinements2,3 are implemented. Among
possible uses of the program are constrained SCF
calculations3, fitting an accurate calculation to a
small basis using the accurate expectation values4, and
constructing an idempotent density (and thence a
single-determinant wavefunction and its energy) from
experimental density data, such as x-ray scattering
results.5-7
References:
1. W.L. Clinton, A.J. Galli and L.J. Massa, Phys.
Rev., 177, 7 (1969).
2. W. L. Clinton, A. J. Galli, G. A. Henderson, G. B.
Lamers, L. J. Massa and J. Zarur, Phys. Rev., 177, 27
(1969).
3. G. A. Henderson and R. K. Zimmerman, Jr., J. Chem.
Phys., 65, 619 (1976).
4. W. L. Clinton and G. B. Lamers, Phys. Rev., 177,
19 (1969).
5. W. L. Clinton and L. J. Massa, Phys. Rev. Lett.,
29, 1363 (1972).
6. W. L. Clinton, C. A. Frishberg, L. J. Massa and P.
A. Oldfield, Int. J. Quantum Chem. Symp., 7, 505
(1973).
7. G. A. Henderson, Int. J. Quant. Chem., 13, 143
(1978).
FORTRAN IV (IBM 360/370)
Lines of Code: 2700
Recommended Citation: G. A. Henderson and F. C. Myer,
QCPE 13, 402 (1981).
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