TY - JOUR
T1 - A scheme for the economical use of numerical basis sets in calculations with SIESTA
AU - Zhang, R. Q.
AU - Zhang, Q. Z.
AU - Zhao, M. W.
PY - 2004/7
Y1 - 2004/7
N2 - We demonstrate the effectiveness of an economical scheme that uses numerical basis sets in computations with SIESTA. The economical basis sets demonstrated, in which high-level double-zeta basis plus polarization orbitals (DZP) are applied only for atoms of strong electronegativity and metal atoms while a double-zeta basis is applied to the rest of the atoms of small proton-bound carboxylic acid clusters and sodium-organic compounds, predict correct geometric structures very close to those obtained using DZP for all atoms. The use of economical basis sets can save about 30-50% of the CPU time that is used for calculations with large basis sets. This study provides a general guideline for basis set selection in SIESTA computations of large systems. © Springer-Verlag 2004.
AB - We demonstrate the effectiveness of an economical scheme that uses numerical basis sets in computations with SIESTA. The economical basis sets demonstrated, in which high-level double-zeta basis plus polarization orbitals (DZP) are applied only for atoms of strong electronegativity and metal atoms while a double-zeta basis is applied to the rest of the atoms of small proton-bound carboxylic acid clusters and sodium-organic compounds, predict correct geometric structures very close to those obtained using DZP for all atoms. The use of economical basis sets can save about 30-50% of the CPU time that is used for calculations with large basis sets. This study provides a general guideline for basis set selection in SIESTA computations of large systems. © Springer-Verlag 2004.
KW - Economical basis sets
KW - Metal-organic interaction
KW - Proton-bound carboxylic acid cluster
KW - SIESTA
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M3 - 21_Publication in refereed journal
VL - 112
SP - 158
EP - 162
JO - Theoretical Chemistry Accounts
JF - Theoretical Chemistry Accounts
SN - 1432-881X
IS - 3
ER -