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- W1531426337 abstract "This chapter discusses the wave function method that is based on a more fundamental approach to the problem and leads to calculations of properties in which the errors are of order η2. The usual method recommended for improving the calculations is to improve the wave function by further minimization of the energy. This is unsatisfactory as a general solution because it may never be available for elaborate systems and because it evades the real problem. The essence of the method is that molecular properties can be defined in a number of ways which are entirely equivalent when an exact eigenfunction is used but have different dependence on the error when an approximate wave function is used. The problem becomes one of finding the appropriate formula for a property which minimizes its dependence on the error. There are two other types of functional transformation that are also of importance. The hypervirial operators investigated by Hirschfelder and his associates—Epstein and Hirschfelder. Apart from the small number of atoms and the small number of approximate wave functions for which an analytical treatment is possible, the problem of calculating accurate values of atomic and molecular properties has no easy solution." @default.
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- W1531426337 date "1964-01-01" @default.
- W1531426337 modified "2023-09-23" @default.
- W1531426337 title "Accuracy of Calculated Atomic and Molecular Properties" @default.
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- W1531426337 doi "https://doi.org/10.1016/s0065-3276(08)60380-9" @default.
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