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- W1575348788 abstract "The last major stepping stone from quantum mechanical first principles to research level molecular orbital calculations is the self consistent field (SCF) method, particularly the Pariser, Parr, Pople (PPP) method. This chapter shows a highly empirical method of filling in elements of a full secular matrix and how to find the eigenvalues and eigenvectors of the problem by repeated diagonalization (iterations within iterations). The electrical field so produced does not change from one iteration to the next, i. e., it is self consistent. Examples are given of the calculation of ionization potentials for first row atoms and ethylene. In addition the STO-xG basis sets are examined in some detail." @default.
- W1575348788 created "2016-06-24" @default.
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- W1575348788 date "2003-10-02" @default.
- W1575348788 modified "2023-10-15" @default.
- W1575348788 title "Self‐Consistent Fields" @default.
- W1575348788 doi "https://doi.org/10.1002/0471474908.ch8" @default.
- W1575348788 hasPublicationYear "2003" @default.
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