Self-consistent field theory configuration integral

An integral equation formalism (lEF) has been developed as particularly suitable for the description of solvent effects on spectral transition energies within the PCM model. The respective theoretical equations have been applied for the calculation of solvatochromic shifts of several carbonyl-group containing molecules at the self-consistent field (SCF), configuration interaction (Cl) and multiconfiguration self-consistent (MC SCF) field level of theory. The calculated spectral shifts accompanying the transfer of a solvatochromic compound from the gas phase to water were comparable with the experimental data. In Table 11.1.4, the results of calculations are presented for three carbonyl compounds, formaldehyde, acetaldehyde and acetone. 

R. Cammi and J. Tomasi, Nonequilibrium solvation theory for the polarizable continuum model - a new formulation at the SCF level with application to the case of the frequency-dependent linear electric-response function, Int. J. Quantum Chem., (1995) 465-74 B. Mennucci, R. Cammi and J. Tomasi, Excited states and solvatochromic shifts within a nonequilibrium solvation approach A new formulation of the integral equation formalism method at the self-consistent field, configuration interaction, and multiconfiguration self-consistent field level, J. Chem. Phys., 109 (1998) 2798-807 R. Cammi, L. Frediani, B. Mennucci, J. Tomasi, K. Ruud and K. V. Mikkelsen, A second-order, quadratically... 

Benchmark Studies on Small Molecules Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2) Configuration Interaction Conformational Analysis 3 Coupled-cluster Theory Density Functional Applications Density Functional Theory (DFT), Hartree-Fock (HF), and the Self-consistent Field Density Functional Theory Applications to Transition Metal Problems G2 Theory Heats of Formation Integrals of Electron Repulsion Localized MO SCF Methods M0ller-Plesset Perturbation Theory Spin Contamination Spin-coupled Theory. 

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