The program of Ab Initio LCAO SCF MO Calculations Using GTF as Basis Sets
LCAO (Linear Combination of Atomic Orbitals)
The treatment of heteronuclear diatomic molecules by LCAO-MO theory is not fundamentally different from the treatment of homonuclear diatomics.
用LCAO-MO理論處理異核雙原子分子基本上與處理同核雙原子分子是相同的。
在LCAO-MO-AM水平上計算了取代氧化吡啶的氣相質子化能。