Using a basis set of atomic natural orbitals of valence triple-zeta plus double polarization quality, the core-electron binding energies (CEBEs) ofHF, H20, N2 and CO were computed by the deMon density-functional program with a combined functional of Becke's exchange (B88 ) with Perdew's correlation
Analysis of the electronic correlation energy in the LiFH PES using density functional methods
β Scribed by Miguel Paniagua; Alfredo Aguado
- Publisher
- Elsevier Science
- Year
- 1989
- Tongue
- English
- Weight
- 847 KB
- Volume
- 134
- Category
- Article
- ISSN
- 0301-0104
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