ab initio computation

ab initio computation

[‚ab ə¦nish·ē·ō ‚käm·pyə′tā·shən]
(physical chemistry)
Computation of the geometry of a molecule solely from a knowledge of its composition and molecular structure as derived from the solution of the Schrödinger equation for the given molecule.
McGraw-Hill Dictionary of Scientific & Technical Terms, 6E, Copyright © 2003 by The McGraw-Hill Companies, Inc.
References in periodicals archive ?
AB INITIO COMPUTATIONS OF THE STRUCTURE AND PROPERTIES OF p-N, N-DIMETHYLAMINOCINNAMIC ACID.