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标题: 做的是自由基类型的不对称环化反应计算，对其进行热力学和结构性质计算出现Error [打印本页]

作者
Author: hejiahao 时间: 2026-2-1 21:17
标题: 做的是自由基类型的不对称环化反应计算，对其进行热力学和结构性质计算出现Error
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx 000014c0a5e76657
rdx 00000000001d2455, rsp 00007ffd18a063d8, rbp 00007ffd18a06950
rsi 000000000000000b, rdi 00000000001d2455, r8  0000000000000020
r9  0000000000000401, r10 00007ffd18a05820, r11 0000000000000206
r12 00007ffd18a06998, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf630) [0x14c0a651f630]
  /lib64/libc.so.6(kill+0x7) [0x14c0a5e76657]
  /opt/app//g16/l502.exe() [0x4747c5]
  /opt/app//g16/l502.exe() [0x499bda]
  /opt/app//g16/l502.exe() [0x51679b]
  /opt/app//g16/l502.exe() [0x4f58bf]
  /opt/app//g16/l502.exe() [0x8ee178]
  /opt/app//g16/l502.exe() [0x574625]
  /opt/app//g16/l502.exe() [0x56e0c1]
  /opt/app//g16/l502.exe() [0x525430]
  /opt/app//g16/l502.exe() [0x429326]
  /opt/app//g16/l502.exe() [0x41b189]
  /opt/app//g16/l502.exe() [0x412b1b]
  /opt/app//g16/l502.exe() [0x412a24]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x14c0a5e62555]
  /opt/app//g16/l502.exe() [0x40d169]
[attach]127087[/attach]

.gjf文件
%NProcShared=8
%Mem=16GB
#p UB3LYP/6-31G(d,p) EmpiricalDispersion=GD3BJ Opt(maxcycle=300) Freq scrf=(smd,solvent=Dichloromethane) temperature=233.15

Title

-1 2

作者
Author: 122332 时间: 2026-2-1 21:32
结构的文件啥的都给出来，几何优化过程中使用SMD溶剂模型是典型的菜鸟做法，卢老师明确提了SMD只是考虑了溶解自由能中非极性的贡献，仅仅对于算溶解自由能较好，其他情况完全可以使用PCM溶剂模型，而且使用SMD模型优化会出现像M06-2X优化那种情况一样，纯粹给自己找罪受。

作者
Author: hejiahao 时间: 2026-2-1 21:54
%NProcShared=8
%Mem=16GB
#p UB3LYP/6-31G(d,p) EmpiricalDispersion=GD3BJ Opt(maxcycle=300) Freq scrf=(smd,solvent=Dichloromethane) temperature=233.15

Title

-1 2
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C                -3.38833900 2.13596000 1.64242700
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N                2.76465631 3.31496860 -2.08861372
O                2.15075063 1.56714128 0.97040153
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?s             -4.22670200 0.22643300 -0.34294500
?s             -4.22670200 0.22643300 -0.34294500
?s             -4.22670200 0.22643300 -0.34294500
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?s                3.36231300 -2.39714200 0.51082600
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?s                3.36231300 -2.39714200 0.51082600
?s                3.36231300 -2.39714200 0.51082600
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作者
Author: hejiahao 时间: 2026-2-1 21:55

122332 发表于 2026-2-1 21:32
结构的文件啥的都给出来，几何优化过程中使用SMD溶剂模型是典型的菜鸟做法，卢老师明确提了SMD只是考虑了溶 ...

是下面这儿吗大佬

作者
Author: Hugo_314cat 时间: 2026-2-1 22:37
从你给的极其有限的信息，我只想问一个问题：你的结构是不是缺了两个四级碳原子，还是你的坐标给的不全？
(, 下载次数 Times of downloads: 0)

作者
Author: hejiahao 时间: 2026-2-1 22:46

Hugo_314cat 发表于 2026-2-1 22:37
从你给的极其有限的信息，我只想问一个问题：你的结构是不是缺了两个四级碳原子，还是你的坐标给的不全？

给的信息不完全

作者
Author: Loading0760 时间: 2026-2-1 23:17
我补充两点吧，和这个报错无关的。同时从提问的角度来说，你这个给的信息太少了，我希望看到log文件给的信息，以及完整的输入文件。
1，首先是你的配置，8核16GB计算这个体系耗时估计会很久的。还有结构优化任务别用SMD，难收敛的同时还容易有小虚频，建议用IEFPCM。
%NProcShared=8
%Mem=16GB

2，temperature这个参数在Gaussian计算的时候基本没意义，温度不会影响势能面，不会影响几何优化的结果。如果要讨论不同温度下的热力学量，后续也可以通过Shermo实现。

作者
Author: sobereva 时间: 2026-2-2 06:13
该写在帖子正文里的内容绝对不要只写在帖子标题里，以后注意

完整输入、输出文件作为附件上传，免得来来回回信息不给完整，耽误你自己的时间和别人的时间

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