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Pseudopotentials from orbital-dependent exchange-correlation functionals
Physical Review A. Atomic, Molecular, and Optical Physics
Norm-conserving pseudopotentials are generated on the basis of the optimized potential method ͑OPM͒, combining the exact exchange with two different correlation functionals, i.e., the orbital-dependent form of Colle and Salvetti ͑CS͒ ͓Theor. Chim. Acta 37, 329 ͑1975͔͒ and the local density approximation ͑LDA͒. Application of both types of OPM pseudopotentials to a number of diatomic molecules leads to substantially different predictions for spectroscopic constants, thus indicating thedoi:10.1103/physreva.58.3578 fatcat:kvb5aa6wgjdnrbohoryti7nffm