Charging problems, correction

Case B When the manager is informed of the GLP violations, he calls a department meeting, thanks them for alerting him to the problem, and asks them if he can be of any help who would like to take charge of correcting the situation and what deadline should be set so that he can reassure his boss. 

A Perturbation Theory is developed for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation. It is shown by this development that the first order correction for the energy and the charge density of the system is zero. The expression for the second order correction for the energy greatly simplifies because of the special property of the zero order solution. It is pointed out that the development of the higher order approximation involves only calculations based on a definite one-body problem. 

Step 1. Assume the composition of the liquid in the evaporator at equilibrium with its vapor to be 75 mol% propane and 25 mol% butane. This is the initial assumption. If it is correct, the composition of the initial charge can be checked. If it is not correct, the problem must be reworked with a new equilibrium assumption. The composition of the vapor in equilibrium with this liquid is determined from the following equation. 

At infinite separation, one arrives at two boron atoms each having a donut-like cylindrical density as indicated in Figure 5-3. However, such a density cannot be obtained from real atomic p-orbitals. In other words, the density that results from the supermolecule is simply inaccessible from calculations on the isolated atoms. Whatever we do, we will never generate the correct charge density (and therefore energy) of the dissociated B2 molecule by calculations of the isolated boron atoms and the requirement of size-consistency is violated. Only if one switches to complex orbitals such as lpx rpyl, are cylindrical atomic densities possible. But even then, we are still in trouble and face a different problem. Just as... 

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