The role of the basis set: Assessing density functional theory
作者： A. Daniel Boese , Jan M. L. Martin , Nicholas C. Handy
DOI: 10.1063/1.1589004
关键词:
摘要: When developing and assessing density functional theory methods, a finite basis set is usually employed. In most cases, however, the issue of dependency neglected. Here, we assess several sets functionals. addition, semiempirical fits to given for generalized gradient approximation hybrid investigated. The resulting functionals are then tested other sets, evaluating their errors transferability.
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arxiv.org 参考文章(56)
A. Daniel Boese, Nicholas C. Handy, New exchange-correlation density functionals: The role of the kinetic-energy density Journal of Chemical Physics. ,vol. 116, pp. 9559- 9569 ,(2002) , 10.1063/1.1476309
NICHOLAS C. HANDY, ARON J. COHEN, Left-right correlation energy Molecular Physics. ,vol. 99, pp. 403- 412 ,(2001) , 10.1080/00268970010018431
Larry A. Curtiss, Krishnan Raghavachari, Paul C. Redfern, John A. Pople, Assessment of Gaussian-3 and density functional theories for a larger experimental test set Journal of Chemical Physics. ,vol. 112, pp. 7374- 7383 ,(2000) , 10.1063/1.481336
Hugh Harris, Ian Dance, The Geometric and Electronic Structures of Niobium Carbon Clusters Journal of Physical Chemistry A. ,vol. 105, pp. 3340- 3358 ,(2001) , 10.1021/JP0035535
A. Daniel Boese, Nicholas C. Handy, A new parametrization of exchange–correlation generalized gradient approximation functionals Journal of Chemical Physics. ,vol. 114, pp. 5497- 5503 ,(2001) , 10.1063/1.1347371
Michiel Sprik, Jürg Hutter, Michele Parrinello, Ab initio molecular dynamics simulation of liquid water: Comparison of three gradient‐corrected density functionals Journal of Chemical Physics. ,vol. 105, pp. 1142- 1152 ,(1996) , 10.1063/1.471957
Axel D. Becke, Density-functional thermochemistry. V. Systematic optimization of exchange-correlation functionals Journal of Chemical Physics. ,vol. 107, pp. 8554- 8560 ,(1997) , 10.1063/1.475007
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865
Benjamin J. Lynch, Patton L. Fast, Maegan Harris, Donald G. Truhlar, Adiabatic connection for kinetics Journal of Physical Chemistry A. ,vol. 104, pp. 4811- 4815 ,(2000) , 10.1021/JP000497Z
A. Daniel Boese, Nikos L. Doltsinis, Nicholas C. Handy, Michiel Sprik, New generalized gradient approximation functionals Journal of Chemical Physics. ,vol. 112, pp. 1670- 1678 ,(2000) , 10.1063/1.480732