Comments (8)
目前好像只支持pi共轭体系。不知是不是这个原因?首先,LMO的job是否正确结束?
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目前好像只支持pi共轭体系。不知是不是这个原因?首先,LMO的job是否正确结束?
应该不是这个原因。我用三重态苯(限制在D6h结构)测试的,LMO任务没有正常结束。
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可以把文件打包发我邮箱。(最好用小基组再试一下,如果还是出错,把小基组文件打包发我,这样体积较小)
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可以把文件打包发我邮箱。(最好用小基组再试一下,如果还是出错,把小基组文件打包发我,这样体积较小)
已发送
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很可能是你的33文件格式有问题。只有数据,文件开头缺少标题等header汪洋On 14 Apr 2023, at 18:12, FreemanTheMaverick @.> wrote: 可以把文件打包发我邮箱。(最好用小基组再试一下,如果还是出错,把小基组文件打包发我,这样体积较小) 已发送 —Reply to this email directly, view it on GitHub, or unsubscribe.You are receiving this because you commented.Message ID: @.>
好奇怪。这是不是高斯自带nbo3的bug啊?闭壳层就没有这个问题。
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在33文件前加上header,LMO可以正常运行结束了,但是WFRT还是报错如下:
(base) freeman@freeman-IdeaPad-Gaming-3-15IHU6:~/chemjob/test/benzene$ ezreson benzene_wfrt.in
EzReson version 3.0 (May 2022)
-- A program for resonance analysis of a DFT wave function
Written by Yang WANG ([email protected])
Copyright 2022 Yang Wang
Performing Wave Function based Resonance Theory (WFRT) calculations ...
The pi resonance system is automatically defined by the alpha and beta LMOs:
Alpha LMOs:
19 20 21 22
Beta LMOs:
19 20
Traceback (most recent call last):
File "/home/freeman/EzReson_v3.0_release/ezreson.py", line 1483, in <module>
p.huckel, p.clarstyle, p.atomsexcl, p.sciform )
File "/home/freeman/EzReson_v3.0_release/ezreson.py", line 1034, in runJob_WFRT
projcut, 'uni', rao_tag, flipraos )
File "/home/freeman/EzReson_v3.0_release/wfrt.py", line 608, in wfrt
moIx = np.array( moIx1 ) - 1 # Starting from 0
TypeError: unsupported operand type(s) for -: 'range' and 'int'
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目前只适合对Kekule结构进行分析(否则各种离子型共振结构会非常多)。所以需要加上关键词:Kekule = TRUE
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