A final point concerns the comparison of the DDCI method and the CAS-SCF / CASPT2 approach. We have performed some test calculations for the step cluster using all electron basis sets ofmoderate size for all cluster atoms. These calculations not only permit a direct comparison of the two approaches for the inclusion of electron correlation but also provide a test of the ECP and basis used in the previously commented calculations Compared to the results listed in Table 2 for the surface, the DDCI excitation energies obtained with all electron basis sets change less than 0.1 eV for all states considered. Moreover. [Pg.237]

Theoretical methods allow making such calculations for ideal and real gases and gas mixtures under isothermal and frictionless adiabatic (isentropic) conditions. In order that results for actual operation can be found it is neecessary to know the efficiency of the equipment. That depends on the construction of the machine, the mode of operation, and the nature of the gas being processed. In the last analysis such information comes from test work and its correlation by manufacturers and other authorities. Some data are cited in this section. [Pg.153]

Statistical analysis of the results was performed using the software Statistica 5.5 (Stat Soft). Maximum lipase activities and time to reach the maximum were calculated through fitting of kinetic curves. The maximum was estimated by derivation of the fits. Empirical models were built to fit maximum lipase activity in the function of incubation temperature (T), moisture of the cake (%M), and supplementation (%00). The experimental error estimated from the duplicates was considered in the parameter estimation. The choice of the best model to describe the influence of the variables on lipase activity was based on the correlation coefficient (r2) and on the x2 test. The model that best fits the experimental data is presented in Table 2. [Pg.179]

Let us start by discussing the role of mechanical anharmonic effects, which have been recently tested for PCM by Cappelli et al. [ 164]. There, formaldehyde and some simple mono- and dipeptide prototypes were considered, chosen for comparison with a previous study [214] on the calculation of amide mode anharmonicity in vacuo. As an example of the performance of the method, Figure 7.6 reports the correlation between calculated and experimental anharmonicities for a selection of mono- and dipeptides in aqueous solution. The quality of the results is very good, the only notable issue being the description of the amide A-amide A diagonal anharmonicity of formamide, which is however well known to dimerize under the conditions of the experimental measurements. Such an effect is discarded in the calculations. [Pg.347]

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