1 *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED 运行完之后出现不收敛的提示，...
SCF has not converged. Gradients and post-SCF results would be GARBAGE!! Gaussian 16做这么一个检查本身没什么问题,因为如果SCF收敛精度如果不够高,则上述那些任务、方法的计算精度可能会比较糟糕,而且这也避免了一些菜鸟被其它菜鸟误导而乱用IOp(5/13=1)还不知道自己检查收敛情况。Gaussian 16的这个收敛精度检...
Add an extraSCF=QCstep in case the first-order SCF has not converged.XQCdefaults toMaxConventional=32 YQC Provides a new algorithm that is useful for difficult SCF convergence cases involving very large molecules. It does steepest descent and then scaled steepest descent as inQC, but then switc...
SCF=QC is not available for restricted open shell (RO) calculations. XQC Add an extra SCF=QC step in case the first-order SCF has not converged. MaxConventionalCycles=N Sets the limit on conventional SCF cycles during SCF=XQC to N. PseudoDiagonalization=N Use pseudo-diagonalization in ...
the procedure switches to trust-radius optimization in the reduced space, which, in turn, is halted as soon as the level-shift parametermuhas converged. The final step is then calculated as a Newton step in the reduced space of all the trial vectors generated during CG minimization. The foll...
SCF has not converged. Gradients and post-SCF results would be GARBAGE!!SCF Error SCF Error ...
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1 *** FAILURE TO LOCATE STATIONARY POINT, SCF HAS NOT CONVERGED 运行完之后出现不收敛的提示，...