Determination of the charge distribution
✍
André Julg; Francis Marinelli; Alain Pellégatti
📂
Article
📅
1978
🏛
John Wiley and Sons
🌐
English
⚖ 511 KB
## Abstract A SCF method using localized molecular orbitals which are built up on hybrid atomic orbitals is proposed to obtain the charges in infinite crystals. Hybrid orbitals are built up on a minimal STO basis set. The formalism has been adapted in order to take into account the periodicity of t