Uniform quality constrained gaussian basis sets
نویسندگان
چکیده
منابع مشابه
Gaussian Basis Sets for High - Quality ab Initio Calculations 3029
Different types of Gaussian basis sets for accurate LCAO calculations are discussed. For calculations designed to recover a substantial portion of the correlation energy, we suggest the use of basis sets comprising natural orbitals from correlated calculations on the atoms. These basis sets have proven to be very efficient in accounting for large fractions of the molecular correlation energy. F...
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ژورنال
عنوان ژورنال: Canadian Journal of Chemistry
سال: 1977
ISSN: 0008-4042,1480-3291
DOI: 10.1139/v77-165