Ab initio method的用法和样例：
- The equilibrium configuration, potential energy and population of (BeO)~+ and (Be_2O)~+ ions have been calculated by quantum chemical ab initio method with STO-3G basis set.
- The fully optimized geometries and electronic structures of seven nitramino derivatives of tetrazole are calculated by ab initio method at HF/6 - 31G* level.
- Density functional theory is developed to calculate quantitatively the chemical bond.The theory is a new ab initio method other than matrix mechanics and wave mechanics.
- On the basis of the Intrinsic Reaction Coordinate (IRC) and IRC information computed by the ab initio method at QCISD/6 - 311g* * level, the flux integrals for collinear system and thermal system of the title reaction were calculated, respectively.
- In the paper, the interatomic pair-potentials of alkali metals (Li, Na, K, Rb, Cs ) were obtained by Carlsson-Gelatt-Ehrenreich(CGE) method and Chen-Mobius inversion transform based on the results of curve of binding energy by ab initio method.