General introduction. Computational quantum chemistry – 1984

Abstract

Over the course of the last three decades theoretical chemists have devised a quantitative model of the chemical bond which, in spite of its increasing applicability, is still often disregarded by experimentalists. Application of this model differs from the pre-quantum tradition of interpolating between established experimental facts using human reasoning alone in that it relies on digital computers to extract the implications of the model for a particular molecule. While the improved accuracy associated with this model has resulted in increasingly complicated, highly correlated wavefunctions, a qualitative understanding of the model's predictions can usually be obtained from a consideration of the simpler zeroth-order wavefunction.