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升级PySOC使其支持g16（更新calcsoc脚本）

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ggdh

发布时间: 2020-10-13 21:37

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本帖最后由 ggdh 于 2020-12-23 06:33 编辑 1.升级pysoc脚本使其支持g16 PySOC的详细介绍见：使用Gaussian+PySOC在TDDFT下计算旋轨耦合矩阵元虽然目前还可以用ORCA算SOC，但有时候懒得切换程序了。原版的PyS ...

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shulinluo 发表于 Post on 2025-6-27 11:11:01

大佬，使用了最新版本，g16还是会报错NameError: name 'mo_ene' is not defined，不知道该咋解决，折腾了半天也跑不通

ouqi0711 发表于 Post on 2022-6-18 12:51:04

ggdh 发表于 2020-12-22 18:49
有赝势的log文件，由于g16和g09的输出有差异，导致错误
之前的脚本没有注意到赝势的情况。现在的船新版 ...

您好，我刚刚尝试下载了您附件中的两个脚本，运行后还是会在mo_ene的地方出错，不知道应该做如何修改呢？

leebo 发表于 Post on 2022-4-18 22:16:45

ggdh 发表于 2022-4-18 19:12
如果能出结果应该是没有影响的
这些报错就是设g16环境变量的报错

谢谢钟老师

ggdh 发表于 Post on 2022-4-18 19:12:15

leebo 发表于 2022-4-18 16:40
钟老师好，我使用calcsoc -s 1 -t 3 -p 3 gaussian.log的时候，出现以下提示，请问这对结果有啥影响吗？ ...

如果能出结果应该是没有影响的
这些报错就是设g16环境变量的报错

abin 发表于 Post on 2022-4-18 18:04:41

用ORCA搞吧……

我记得这个方案需要rwf 文件，
实际操作起来比较费事，我指拷贝文件方面……

【ORCA旋轨耦合矩阵元 OLED TADF相关 (spin-orbit coupling matrix elements)-哔哩哔哩】 https://b23.tv/vw7XSwg

leebo 发表于 Post on 2022-4-18 16:40:26

ggdh 发表于 2020-12-9 18:12
有没有啥出错提示没？

钟老师好，我使用calcsoc -s 1 -t 3 -p 3 gaussian.log的时候，出现以下提示，请问这对结果有啥影响吗？谢谢。

open file gaussian.rwf
MOA_coeffs 524R
/share/apps/g16.b01/g16/bsd/g16.profile: 85: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 86: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 87: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 88: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 89: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 90: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 91: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 92: ulimit: Illegal option -u
AO_overlap 514R
/share/apps/g16.b01/g16/bsd/g16.profile: 85: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 86: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 87: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 88: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 89: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 90: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 91: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 92: ulimit: Illegal option -u
XY_coeffs 635R
/share/apps/g16.b01/g16/bsd/g16.profile: 85: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 86: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 87: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 88: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 89: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 90: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 91: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 92: ulimit: Illegal option -u
MOB_coeffs 526R
/share/apps/g16.b01/g16/bsd/g16.profile: 85: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 86: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 87: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 88: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 89: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 90: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 91: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 92: ulimit: Illegal option -u
MO_energy 522R
/share/apps/g16.b01/g16/bsd/g16.profile: 85: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 86: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 87: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 88: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 89: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 90: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 91: ulimit: bad number
/share/apps/g16.b01/g16/bsd/g16.profile: 92: ulimit: Illegal option -u

yinhang 发表于 Post on 2021-1-2 21:23:38