counterpoise correction
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2019 ◽  
Vol 18 (08) ◽  
pp. 1950034
Author(s):  
S. Akbudak ◽  
G. Uğur ◽  
Ş. Uğur ◽  
H. Y. Ocak

A DFT study of homonuclear X2 ([Formula: see text], 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. However, we used cc-pVXZ and aug-cc-pVXZ basis sets where X is maximum angular momentum number in basis set. Convergence pattern of binding energy with respect to basis set was observed. Two-point extrapolations to complete basis set (CBS) limit were applied to speed up convergence and decrease the basis set incompleteness error (BSIE). Counterpoise correction (CP) method was utilized to alleviate basis set superposition errors (BSSE). Both CP-corrected and uncorrected binding energies were obtained and compared with the experimental and theoretical binding energy values in literature.


2016 ◽  
Vol 18 (27) ◽  
pp. 17831-17835 ◽  
Author(s):  
Eirik Hjertenæs ◽  
Thuat T. Trinh ◽  
Henrik Koch

We present chemically accurate potential energy curves of CH4, CO2 and H2 moving through hexagonal water rings, calculated by CCSD(T)/aug-cc-pVTZ with counterpoise correction.


2013 ◽  
Vol 25 (14) ◽  
pp. 8151-8156 ◽  
Author(s):  
Aysen E. Ozel ◽  
Serda Kecel Gündüz ◽  
Sefa Celik ◽  
Sevim Akyuz

2011 ◽  
Vol 32 (13) ◽  
pp. 2896-2901 ◽  
Author(s):  
Xiao Wei Sheng ◽  
Lukasz Mentel ◽  
Oleg V. Gritsenko ◽  
Evert Jan Baerends

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