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New PDF release: Advances in Chemical Physics, Vol. 48

By I. PRIGOGINE, STUART A. RICE

ISBN-10: 0471082945

ISBN-13: 9780471082941

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Additional resources for Advances in Chemical Physics, Vol. 48

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95 Table 111 demonstrates the effect on the ionization potentials of including single excitations from IHF) in the ground-state wave function for N,. Simons' basis set is employed in these calculations. 86 'Calculation employs nonorthogonal basis operators. 13 eV for the * E l , 'TI,, and '2: symmetries, respectively. These contributions to the EOM ionization potentials are of comparable magnitude to the claimed accuracy of many early EOM calculations. 45 eV. However, these two types of term partially cancel each other.

Liu9*has criticized this method of basis set “optimization,” presenting results for CN showing that the major effect of this variation is an increase (worsening) of the SCF energy of CN, while the SCF energy of CN - remains relatively unchanged. Liu contends that this procedure improves the calculated EA by actually providing a poorer basis set for the calculation of the energy levels of the neutral. Since this method is not guided by any variational bounds, its application seems rather dubious.

68 Of course, the use of symmetry-adapted operators reduces the dimensionality of the secondary EQUATIONS OF MOTION- GREEN'S FUNCTION METHOD 33 operator space. This reduction is accomplished. at the expense of more complicated expressions for the A(',3), A(33I ) , and A(3*3) matrix elements. Table I presents the results of EOM calculations of the three lowest IPS of nitrogen. 3 eV in the IPS when the EOM A matrix is symmetrized as by Simons, 2;-order method I, and when the symmetrized form of the EOM equations, (21), 2;-order method 11, is employed.

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Advances in Chemical Physics, Vol. 48 by I. PRIGOGINE, STUART A. RICE


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