INDO/singles configuration interaction

Such a type of donor-acceptor complex represents an original class of 2D dipolar NLO chromophore, and EFISH and HRS experiments in combination with INDO/singles configuration interaction(SCI)-SOS theoretical calculations have been used to investigate the 2D character of the [3 response in 62 (A = C1) the 2D optical nonlinearity is related to the existence of various low-energy charge transfer states, and while... 

Excited-state wavefunction analyses arc carried out in the framework of the Intermediate Neglect of Differential Overlap/Single Configuration Interaction (INDO/ SCI) technique to characterize the properties of the photogenerated electron-hole pairs. The SCI wavefunction writes ... 

On the basis of the optimized ground-slate geometries, we simulate the absorption speetra by combining the scmicmpirical Hartree-Fock Intermediate Neglect of Differential Overlap (INDO) Hamiltonian to a Single Configuration Interaction... 

Fig. 8. Molecular structure of two interacting molecules forming a cross-like dimer (left) and (right) Intermediate neglect of differential overlap/ single configuration interaction (INDO/SCI) excitation-energy shifts due to intermolecular interactions. The scale on the right corresponds to calculated excitation energy shifts.

Fig. 11.14. (a) The tt band structure and band labels for nonplanar di-hydroxy-PPV calculated using the INDO Hamiltonian, (b) The associated absorption spectrum using single configuration interactions. The solid line is the total absorption spectrum, the dotted line is absorption polarized perpendicular to the chain axis, and the dashed line is absorption polarized parallel to the chain axis. The band compositions of the excited states are as follows I, 97% d — II, 50% di — 35%... 

Two other types of basis set that have been used successfully in hfs calculations are Chipman s contracted [3s,2p] bases, and basis sets based on Slater type orbitals (STOs). The former of these is mainly used in single excitation configuration interaction (CIS) calculations, and are based on a very fortuitous cancellation of errors between method and basis set. The performance of the CIS/[3s,2p] approach lies within 20-25% of experiment. One should recall, though, that once we go to larger molecular systems, the CIS method becomes computationally very demanding, STOs have mainly been used in semiempirical INDO hfcc calculations (STO-SG) and in the density functional theory (DFT) studies of Ishii and Shimitzu (STO-6G). The number of hfcc studies using these basis sets at the ab initio or DFT levels is however to date very limited. 

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