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Quantum Chemical Models (Nobel Lecture)
Author(s) -
Pople John A.
Publication year - 1999
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/(sici)1521-3773(19990712)38:13/14<1894::aid-anie1894>3.0.co;2-h
Subject(s) - quantum chemistry , quantum chemical , ab initio , gaussian , computational chemistry , quantum , molecule , ab initio quantum chemistry methods , theoretical physics , chemistry , statistical physics , quantum mechanics , physics , supramolecular chemistry
The solving of chemical problems to which the answer is unknown or in dispute is the important objective of each theoretical model. How far quantum chemistry has come in this respect is described here for the ab initio concept, which is known to just about every chemist under the name GAUSSIAN. The major advantage of this method is that it can be used to define a way in which one can obtain more accurate results. The target of calculating binding energies and similar values with precisions of 1 kcal mol −1 is not far away for small molecules containing up to fifty electrons.