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.
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