✦ LIBER ✦
A new algorithm to handle finite nuclear mass effects in electronic calculations: The ISOTOPE program
✍ Scribed by Cristina P. Gonçalves; José R. Mohallem
- Publisher
- John Wiley and Sons
- Year
- 2004
- Tongue
- English
- Weight
- 76 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Abstract
We report the development of a simple algorithm to modify quantum chemistry codes based on the LCAO procedure, to account for the isotope problem in electronic structure calculations. No extra computations are required compared to standard Born–Oppenheimer calculations. An upgrade of the Gamess package called ISOTOPE is presented, and its applicability is demonstrated in some examples. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1736–1739, 2004