Quantum Mechanical Calculations to Chemical Accuracy

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Science  18 Oct 1991:
Vol. 254, Issue 5030, pp. 394-398
DOI: 10.1126/science.254.5030.394


Full configuraton-interaction (FCI) calculations have given an unambiguous standard by which the accuracy of theoretical approaches of incorporating electron correlation into molecular structure calculations can be judged. In addition, improvements in vectorization of programs, computer technology, and algorithms now permit a systematic study of the convergence of the atomic orbital (or so-called one-particle) basis set. These advances are discussed and some examples of the solution of chemical problems by quantum mechanical calculations are given to illustrate the accuracy of current techniques.