Geometryoptimization is possible also for state average RASSCF energies.
几何优化也有可能为国家的平均RASSCF能量。
2
Geometryoptimization calculations indicate that all the six fluorinated ethylene cations have planar structures, in contrast with the non planar D2 structure of the ethylene cation.
结果表明,与具有非平面结构的乙烯阳离子不同,六种氟代乙烯阳离子都只具有平面结构;
3
The procedure is based on a finite difference time domain(FDTD) scheme. The numerical results will offer theoretic reference for streamer discharge simulation or geometryoptimization of reactor.