Deviations from ideality in real solutions have been discussed in some detail to provide an experimental and theoretical basis for precise calculations of changes in the Gibbs function for transformations involving solutions. We shall continue our discussions of the principles of chemical thermodynamics with a consideration of some typical calculations of changes in Gibbs function in real solutions. [Pg.471]

The table on the next page indicates the relationship between problem size and resource requirements for various theoretical methods. Problem size is measured primarily as the total number of basis functions (N) involved in a calculation, which itself depends on both the system size and the basis set chosen some items depend also on the number of occupied and virtual (unoccupied) orbitals (O and V respectively), which again depend on both the molecular system and the basis set. The table lists both the formal, algorithmic dependence and the actual dependence as implemented in Gaussian (as of this writing), which may be somewhat better due to various computational techniques [Pg.122]

The reaction center of purple bacteria serves as a general model for all classes of RCs, because it was isolated as a pure protein a long time ago. Its structural and functional properties were studied in detail by biochemical and spectroscopic methods, and its structure was determined at atomic resolution by x-ray crystallography, providing a firm basis for site-specific mutations, for theoretical calculations of spectroscopic properties and of electron transfer kinetics, etc. " [Pg.2368]

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