A spin projected double-hybrid density functional theory is presented that accounts for different scaling of opposite and same spin terms in the second order correction. This method is applied to three dissociation reactions which in the unprojected formalism exhibit significant spin contamination with higher spin states. This gives rise to a distorted potential surface and can lead to poor geometries and energies. The projected method presented is shown to improve the description of the potential over unprojected double hybrid density functional theory. Comparison is made with the reference states of the two double hybrid functionals considered here (B2PLYP and mPW2PLYP) in which the projected potential surface is degraded by an imbalance in the description of dynamic and static correlation.
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21 July 2014
Research Article|
July 17 2014
Spin projection with double hybrid density functional theory
J. Chem. Phys. 141, 034108 (2014)
Article history
Received:
May 15 2014
Accepted:
June 25 2014
Citation
Lee M. ThompsonHrant P. Hratchian; Spin projection with double hybrid density functional theory. J. Chem. Phys. 21 July 2014; 141 (3): 034108. https://doi.org/10.1063/1.4887361
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