最新DFT理论与应用.pptVIP

Here is a route section specifying the functional corresponding to the B3LYP keyword: # BLYP IOp(3/76=1000002000) IOp(3/77=0720008000) IOp(3/78=0810010000) 7. DFT计算上的一些问题 数值积分的问题 Int(FineGrid) int(grid=75302) The default grid is a pruned (75,302) grid, having 75 radial shells and 302 angular points per shell, resulting in about 7000 points per atom Grid=UltraFine requests a pruned (99,590) grid. It is recommended for molecules containing lots of tetrahedral centers and for computing very low frequency modes of systems. 2)弱相互作用考虑不理想 X3LYP在这方面有些改进 Xu X. et al., J. Chem. Phys., 2005,122