Basis set convergence studies of Hartree–Fock calculations of molecular properties within the resolution of the identity approximation

2005 ◽  
Vol 123 (2) ◽  
pp. 024103 ◽  
Author(s):  
Alexander Artemyev ◽  
Anton Bibikov ◽  
Valentin Zayets ◽  
Igor Bodrenko
Keyword(s):  
Molecular Properties ◽  
Basis Set ◽  
Set Convergence ◽  
Hartree Fock ◽  
Resolution Of The Identity

scholarly journals Basis set convergence in Hartree-Fock calculations of some diatomic molecules containing first and second-row atoms

2007 ◽  
Vol 18 (7) ◽  
pp. 1448-1451 ◽  
Author(s):  
Paulo S. Sagrillo ◽  
Francisco E. Jorge ◽  
Pedro L. Barbieri ◽  
Paulo A. Fantin
Keyword(s):  
Diatomic Molecules ◽  
Basis Set ◽  
Set Convergence ◽  
Hartree Fock

Basis set convergence of binding energy with and without CP-correction utilizing PBE0 method: A benchmark study of X2 (X=Ge, As, Se, Sc, Ti, V, Cr, Mn, Co, Cu, Zn)

2019 ◽  
Vol 18 (08) ◽  
pp. 1950034
Author(s):  
S. Akbudak ◽  
G. Uğur ◽  
Ş. Uğur ◽  
H. Y. Ocak
Keyword(s):  
Binding Energy ◽  
Binding Energies ◽  
Basis Set ◽  
Basis Sets ◽  
Set Convergence ◽  
Hartree Fock ◽  
Counterpoise Correction ◽  
Benchmark Study ◽  
Complete Basis Set ◽  
Speed Up

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.

Basis-set convergence of the energy in molecular Hartree–Fock calculations

1999 ◽  
Vol 302 (5-6) ◽  
pp. 437-446 ◽  
Author(s):  
Asger Halkier ◽  
Trygve Helgaker ◽  
Poul Jørgensen ◽  
Wim Klopper ◽  
Jeppe Olsen
Keyword(s):  
Basis Set ◽  
Set Convergence ◽  
Hartree Fock
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