The cc-pV5Z-F12 basis set: reaching the basis set limit in explicitly correlated calculations
نویسندگان
چکیده
منابع مشابه
Basis set convergence of explicitly correlated double-hybrid density functional theory calculations.
The basis set convergence of explicitly correlated double-hybrid density functional theory (DFT) is investigated using the B2GP-PLYP functional. As reference values, we use basis set limit B2GP-PLYP-F12 reaction energies extrapolated from the aug(')-cc-pV(Q+d)Z and aug(')-cc-pV(5+d)Z basis sets. Explicitly correlated double-hybrid DFT calculations converge significantly faster to the basis set ...
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ژورنال
عنوان ژورنال: Molecular Physics
سال: 2014
ISSN: 0026-8976,1362-3028
DOI: 10.1080/00268976.2014.985755