convergence failure -- run terminated:这个错误表明在计算过程中,自洽场(SCF)迭代没有达到预设的收敛标准。SCF是量子化学计算中的一个关键步骤,用于求解薛定谔方程。如果迭代次数超过预设的最大值仍未收敛,计算就会终止。 error termination via lnk1e:这个错误通常与Gaussian程序的内部错误处理机制有关。lnk1e可能指的是...
始终带上#P，否则都没法监控SCF收敛情况 看清楚板块再发贴，Gaussian不是第一性原理程序，不要发到第...
增加最大循环步数 Gaussian 默认的最大循环步数为 64 (SCF=DM 或 SCF=QC 方法则为 512)，如果循环次数超 过这个数目则会汇报 convergence failure 。在一定的情况下，不收敛的原因仅仅是因为最大 循 环 步 数 不 够 。可 以 通 过 设 置 maxcyc 来 增 大 最 大 循 环 步 数 。更 多...
NPA distribution scheme and 6-31G* basis set.I ran these calculations for 41 fragments. However, only 20 of them ended with the 'Normal termination'. The remaining 20 fragments
我在gaussian09D做NBO分析时，出现了这种错误 Convergence failure -- run terminated. Error termination...
S**2 before annihilation 0.0000, after 0.0000 Convergence failure -- run terminated...
ConvergenceWe consider the optimization of a computer model where each simulation either fails or returns a valid output performance. We first propose a new joint Gaussian process model for classification of the inputs (computation failure or success) and for regression of the performance function. ...
Convergence failure -- run terminated.Error termination via Lnk1e in d:\l502.exe at Thu Jun 27...
In other words, there exists no realizable algorithm which under Gaussian noise processes has a better rate of optimization than the two-level procedure (4.147) with averaging. Observe that the convergence analysis presented in this section can be applied to other stochastic approximation algorithms ...
(due to the use of a dense gaussian sketch and/or a large sketch size), which means that averaging out the noise is not helpful until long after the method has converged very close to the optimum. on the other hand, the cases where unifavg performs best are characterized by a well-...