标题: 求助Turbomole单点计算不收敛问题 [打印本页] 作者Author: 阿怪- 时间: 2019-8-20 08:44 标题: 求助Turbomole单点计算不收敛问题 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
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Fatal error : no TURBOMOLE energy could be located - check for non-convergence
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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 作者Author: 函数与激情 时间: 2019-8-20 09:21
Convergence settings and hints for SCF convergence in Turbomole http://www.turbo-forum.com/index.php?topic=195.0作者Author: 阿怪- 时间: 2019-8-20 09:40
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 ...