Configuration interaction energy values

Table 6 EDA results of [Mo(ZnH)i2] at BP86/TZ2P+. The interacting fragments are Mo(5i 4

The Parameterized Configuration Interaction (PCI-X) method simply takes the correlation energy and scales it by a constant factor X (typical value 1.2), i.e. it is assumed that the given combination of method and basis set recovers a constant fraction of the correlation energy. 

The asymptotic energy values obtained by a configuration interaction calculation at 25 a.u. corrected by the coulombic repulsion term (the l/R" term has been neglected) are seen to be in quite good agreement with experiment (Table 3). 

The mean value of the interaction potential energy should provide some guidance on the value of the first of the terms on the right it helps that those interaction energies will have a lower bound. The second term then primarily addresses entropic contributions to jLt x that integral accumulates the weight of the favorable configurations, well-bound to the solute, that the solvent host offers the solute without coercion. 

When parameters of the Pariser-Parr-Pople configuration interaction molecular orbital (PPP-CI MO) method were modified so as to reproduce the Aol)s values for l,3-di(5-aryl-l,3,4-oxadiazol-2-yl)benzenes 16 and 17, the calculated HOMO and LUMO energy levels corresponded with the experimental ionization potential and electron affinity values. The relationships between the electrical properties and molecular structures for the dyes were investigated. The absorption maximum wavelengths for amorphous films were found to be nearly equal to those for solution samples <1997PCA2350>. 

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