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• W2044339880 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." @default.
• W2044339880 created "2016-06-24" @default.
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• W2044339880 date "2004-08-16" @default.
• W2044339880 modified "2023-10-08" @default.
• W2044339880 title "A new algorithm to handle finite nuclear mass effects in electronic calculations: The ISOTOPE program" @default.
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• W2044339880 doi "https://doi.org/10.1002/jcc.20093" @default.
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