输出文件>>> Convergence criterion not met.是怎么回事？怎么解决？多谢指点
>>> Convergence criterion not met.SCF Done: E(RHF) = -687.566551517 A.U. after 601 ...
Restarting incremental Fock formation.>>> Convergence criterion not met.SCF Done: E(RM062X) = ...
>>> Convergence criterion not met.SCF Done: E(RB97D) = -270.124451681 A.U. after 1...
激发态能量还要加上前面算的激发能。还有你可以增加scf的迭代次数、加nosymm看看能不能收敛。
输出文件>>> Convergence criterion not met.是怎么回事？怎么解决？多谢指点
输出文件>>> Convergence criterion not met.是怎么回事？怎么解决？多谢指点
>>> Convergence criterion not met.SCF Done: E(RB97D) = -270.124451681 A.U. after 1...
>>> Convergence criterion not met.SCF Done: E(RB97D) = -270.124451681 A.U. after 1...
Again, it is proven that AC with the weight matrix (33) operates correctly, since the stopping criterion (42) is met in each graph. Figure 13. Convergence rate expressed as number of iteration for consensus achievement in the case of applying the weight matrix (33). In the last ...