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Gaussian Basis Sets for Crystalline Solids: All-Purpose Basis Set Libraries vs System-Specific Optimizations
Daga, Loredana Edith, Civalleri, Bartolomeo, Maschio, LorenzoLanguage:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.9b01004
Date:
March, 2020
File:
PDF, 2.38 MB
english, 2020