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卡老师您好,按照之前的办法,dmol3中过渡态搜索基本都可以实现。但是做ts-optimization出现了一些问题。
1)频率分析出现了多个虚频,看之前卡老师的回答,是点开一个合适的虚频,文件夹内出现了一个振动模式的xtd,再点开过渡态xsd文件进行opt计算;我发现好像即使没有这个xtd也可以进行opt计算,或者点开别的虚频,生成了多个xtd,opt计算的input文件里面好像没有什么变化。是不是这样操作的呢
2)做ts-opt的时候,有时候outmol文件里面出现下面的内容,warning内容软件调整好还可以继续算(这个我搜到过卡老师之前的解答);但是一旦同时出现最后几行,貌似算例就停止了,但是服务器上并没有停止计算,这是什么原因,怎么来调整合适呢。谢谢老师
Warning: Magnitude of eigenvalue 75 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 76 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 77 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 78 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 79 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 80 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 81 too small. Replaced by 0.000100
Warning: Magnitude of eigenvalue 82 too small. Replaced by 0.000100
Searching for Lambda that Maximizes Along the Lowest mode
Geometry optimization: predicted energy change is -0.015236 Ha
New Cartesian Coordinates Obtained by Inverse Iteration
Warning: Exceeded allowed number of iterative cycles in get_card
an internal coordinate may have approached 180 degrees,
new set of delocalized internals will be generated
Warning: Backtransformation failed
Message: New Coordinates will be constructed
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