The following article is Open access

Automated symbolic algebra for quantum chemistry

Published under licence by IOP Publishing Ltd
, , Citation So Hirata 2006 J. Phys.: Conf. Ser. 46 249 DOI 10.1088/1742-6596/46/1/036

1742-6596/46/1/249

Abstract

Today, state-of-the-art computational methods and programs for quantum theory for electron correlation may not be developed entirely manually. They are often constructed with the essential aid of symbolic algebra systems automating lengthy and error-prone mathematical derivation and computer implementation, inevitable in these developments. Recent progress in this new paradigm of chemical theory development—complete automation—is reviewed.

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10.1088/1742-6596/46/1/036