ORCA软件激发态优化有虚频 Iterative Optimization报错

oushimagua · 发表于 Post on yesterday 02:29

本帖最后由 oushimagua 于 2026-5-20 02:32 编辑

请教论坛里的各位老师！我在使用ORCA 6.01 优化S1 state 时一系列分子都出现了大于一个的虚频

浏览论坛之后我尝试使用VeryTightOPT，结果仍有一些虚频
之后尝试了iterative opt, input file 如下：

iteropt_2.cmp (3.59 KB, 下载次数 Times of downloads: 1)
报错信息：Warning: Unable to find asked property in file 'geomopt_Compound_2.property.txt'

+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++

TCompoundVar::ParsePropertyFile: Warning:

Property 84::MODES is a known property but either we cannot find

one in the property file with the name 'geomopt_Compound_2.property.txt'

or the object serial number is bigger than the existing ones.

*************************************************************************

Compound Error

Routine : ReadVariable

Line ( 64) : res = modes.readProperty(propertyName = "HESSIAN_MODES");

Reason of error: Runtime error: Encountered problem reading property 'HESSIAN_MODES' from property file 'geomopt_Compound_2.txt'.

Not appropriate datatype.

Hint: In case the reported input line does not seem to be problematic,

please check if there is a missing ';' above this line.

*************************************************************************

[file orca_compound/compound.cpp, line 946]: Runtime error: Problem reading property file.

跑完了一步单点和优化
我猜测可能是iterative opt 不能和TDDFT 同时使用或者我有compound里的 freqs.readProperty之类的函数使用问题，求助各位老师解答，万分感谢

wzkchem5 · 发表于 Post on yesterday 08:50

从https://github.com/ORCAQuantumChemistry/CompoundScripts获取最新版iterative optimization的脚本，再试。如果还不行，去orca论坛报一下bug

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[ORCA] ORCA软件激发态优化有虚频 Iterative Optimization报错