Role of Hartree-Fock exchange in density functional theory
作者： Francesco Lelj , Carlo Adamo , Vincenzo Barone
DOI: 10.1016/0009-2614(94)01156-7
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摘要: Abstract A density functional study of the glycine molecule using different basis sets in local spin approximation with gradient corrections is reported. The results compare well previous calculations which take into account correlation by post Hartree-Fock procedures and microwave electron diffraction studies. Energetic show that OH-N containing conformation more stable than C1 symmetry NH2-OH bifurcated H-bonds. In case this family conformations Cs a saddle point. Furthermore inclusion fraction exact exchange improves both molecular geometries energetics.
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