Self-consistent field theory level shifting

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... 

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. 

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