A Prolog program for the calculation of isotope distributions in mass spectrometry
β Scribed by D.Brynn Hibbert
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 934 KB
- Volume
- 6
- Category
- Article
- ISSN
- 0169-7439
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## 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 BornβOppenheimer calculations. An upgrade of th