Basis Set Extrapolations for Density Functional Theory
Keyword(s):
Improving results of correlated wavefunction theory calculations by extrapolating from successive basis sets is nowadays a common practice. However, such approaches are uncommon in density functional theory, especially due its faster convergence towards the basis set limit. In this work I present approaches for basis set extrapolation in density functional theory that enable users to obtain results of 4-zeta quality from 3- and 2-zeta calculations, i.e. at a fraction of the computational cost. The extrapolation techniques work well with modern density functionals and common basis sets.<br>
2019 ◽
Keyword(s):
1997 ◽
Vol 18
(6)
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pp. 775-795
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Keyword(s):
2011 ◽
Vol 32
(8)
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pp. 1671-1679
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2008 ◽
Vol 07
(05)
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pp. 943-951
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2019 ◽
Keyword(s):
2004 ◽
Vol 108
(15)
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pp. 3206-3210
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