Note to users. If you're seeing this message, it means that your browser cannot find this page's style/presentation instructions -- or possibly that you are using a browser that does not support current Web standards. Find out more about why this message is appearing, and what you can do to make your experience of our site the best it can be.

Science 18 October 1991:
Vol. 254. no. 5030, pp. 394 - 398
DOI: 10.1126/science.254.5030.394
Prev | Table of Contents | Next

Articles

Quantum Mechanical Calculations to Chemical Accuracy

CHARLES W. BAUSCHLICHER JR. 1 and STEPHEN R. LANGHOFF 1

1 National Aeronautics and Space Administration Ames Research Center, Moffett Field, CA 94035

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.

To Advertise     Find Products

Science. ISSN 0036-8075 (print), 1095-9203 (online)