求助Turbomole单点计算不收敛问题

阿怪-

单点算的是一个自旋多重态是11的双铁酶开壳层体系，显示如下的错误：
define ended normally
Parallel TURBOMOLE detected
Starting parallel statistics run for dscf
dscf ended normally
Size of integral file returned by statistics run:  0
dscf ended normally dscf ended normally
*******************************************************************************
Fatal error : no TURBOMOLE energy could be located - check for non-convergence
*******************************************************************************
no TURBOMOLE energy could be located - check for non-convergence
can't read "control_input_setting": no such variable

我用九重态的收敛轨道算十一重态也是没有收敛，请问各位老师有什么解决方法吗

函数与激情

Convergence settings and hints for SCF convergence in Turbomole
http://www.turbo-forum.com/index.php?topic=195.0

阿怪-

函数与激情 发表于 2019-8-20 09:21
Convergence settings and hints for SCF convergence in Turbomole
http://www.turbo-forum.com/index.ph ...

谢谢

Accelerator

Turbomole没用过几次 感觉即使是含金属的常见简单分子SCF都不容易收敛
使用过费米展宽来促进收敛 但有收敛到其他自旋多重度的问题

zjxitcc

可以用Gaussian/ORCA先算完，检验好波函数稳定性，然后使用MOKIT中的fch2tm小程序传轨道给Turbomole，相同计算级别下后者会立即收敛。