Maple’s Quantum Chemistry Package in the Chemistry Classroom
نویسندگان
چکیده
منابع مشابه
Orbitals in Quantum Chemistry
Orbitals, on the one hand, are often considered as auxiliary quantities without physical meaning for various reasons. Slater determinants, e.g., Hartree-Fock or Kohn-Sham determinants, are invariant with respect to unitary transformations of the occupied orbitals. Within densityfunctional theory (DFT) orbitals frequently are considered as quantities that merely generate the electron density but...
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ژورنال
عنوان ژورنال: Journal of Chemical Education
سال: 2020
ISSN: 0021-9584,1938-1328
DOI: 10.1021/acs.jchemed.9b01176