升级PySOC使其支持g16（更新calcsoc脚本）

yinhang

sobereva 发表于 2021-1-2 20:26
没法用

多谢卢老师

leebo

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

abin

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

ggdh

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

leebo

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

ouqi0711

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？

shulinluo

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