Basis set convergence of binding energy with and without CP-correction utilizing PBEO method: A benchmark study of X2 (X = Ge, As, Se, Sc, Ti, V, Cr, Mn, Co, Cu, Zn)
Akbudak, Salih; Uğur, Gökay; Uğur, Şule; Ocak, Hamza Yasar
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2019)
A DFT study of homonuclear X-2 (X = Ge, As, Se, Sc, Ti, V, Cr, Mn, Fe, Co, Cu, Zn) is presented using PBEO exchange (xc) functional which is a mixing of Perdew-Burke-Ernzerhof (PBE) and Hartree Fock (HF) exchange energy. ...