| BTW，freqchk的输入文件不需要一定是chk，可以是fch/fchk。如果你的chk没别的用又太占地方完全可以算完了转化完了后删了。 |
sobereva 发表于 2020-1-13 23:01 原来是这样，多谢社长指正，我一定吸取教训，下次传文件之前务必压缩，并且绝不传没有用的文件。 |
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常识：上传较大文本型文件前必须先压缩，否则严重浪费服务器空间，而且下载缓慢。这在首页公告栏写明了 之所以论坛给out/log文件尺寸设了严格上限，就为了避免有人不压缩就上传巨大文本型文件 因为如上面的回复所示，上传chk文件没实际意义，还占了将近10MB，所以附件给你删了 |
zjxitcc 发表于 2020-1-13 22:45 老师我是在Linux下计算的，out文件确实是整个文件，因为有上传上限，所以没能传上来。应该是中途挂掉了，我再重算一遍吧，谢谢老师 |
Villars 发表于 2020-1-13 21:53 （1）传chk文件毫无意义，不知道你是什么平台下算的，根本无法转化为fchk文件； （2）你贴出的log文件截图看不出啥来，如果这是你整个log文件，说明你任务根本没算完，最后连Normal Termination都没有，中途挂掉了。 |
Villars 发表于 2020-1-13 21:31 这都是很基本的翻译题。原因是你没做freq计算，chk文件里没有力常数，算不了频率。 |
liyuanhe211 发表于 2020-1-13 21:24 感谢您的回复，请问老师“No force constants found in file" 这种情况可能是由于什么原因造成的？我之前使用的是B3LYP/6-31G(d)进行的计算，然后查表找到校正因子代入希望求得校正值 |
Villars 发表于 2020-1-13 21:17 有了2L的教训，还不仔细看输出？“No force constants found in file.” |
zjxitcc 发表于 2020-1-13 20:25 老师，您好！刚才我又尝试做了一下，这次虽然运行了，可是不知道为什么没有找到社长提到的 “Zero-point correction= A Thermal correction to Energy= B Thermal correction to Enthalpy= C 注意这一项不是ΔH，而是ZPE+ΔH Thermal correction to Gibbs Free Energy= D” 这四个变量，我的操作流程是下面的过程，请问一下您知道是哪里出了问题吗？万分感谢 $ freqchk Checkpoint file? IBU_add_c12_OH.chk Write Hyperchem files? n Temperature (K)? [0=>298.15] 0 Pressure (Atm)? [0=>1 atm] 0 Scale factor for frequencies during thermochemistry? [0=>1/1.12] 0.9813 Do you want to use the default isotope masses? [Y]: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 8 3.234774 2.023719 0.900236 2 8 3.022392 1.784882 -1.329738 3 6 -3.993852 0.396089 -0.174678 4 6 -3.162437 -0.676194 0.587012 5 6 -1.657027 -0.562699 0.458681 6 6 1.170265 -0.317553 0.201492 7 6 2.689196 -0.166662 0.096069 8 6 -3.743812 1.818132 0.345418 9 6 -3.792896 0.319497 -1.694351 10 6 -0.959628 -1.245077 -0.542723 11 6 -0.905970 0.235226 1.341999 12 6 0.431813 -1.134958 -0.673501 13 6 0.474742 0.357099 1.216314 14 6 3.361388 -1.071444 -0.941934 15 6 2.998017 1.295326 -0.223396 16 1 -5.045124 0.148069 0.033733 17 1 -3.477848 -1.664479 0.227995 18 1 -3.437736 -0.628655 1.649122 19 1 3.106993 -0.386166 1.084390 20 1 -2.713116 2.139106 0.155427 21 1 -3.925775 1.889188 1.424949 22 1 -4.409805 2.533127 -0.151688 23 1 -4.452316 1.028631 -2.208287 24 1 -2.761360 0.562432 -1.974141 25 1 -4.018176 -0.682867 -2.078876 26 1 -1.501058 -1.887844 -1.232437 27 1 -1.414119 0.760658 2.147117 28 1 0.927730 -1.657546 -1.482020 29 1 1.024571 0.975428 1.920918 30 1 3.128490 -2.119092 -0.735948 31 1 3.034896 -0.816300 -1.953930 32 1 4.448532 -0.946920 -0.900612 33 1 3.384554 2.940568 0.598065 34 8 1.276006 -3.136606 0.728178 35 1 0.376499 -3.044002 1.108411 --------------------------------------------------------------------- Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 8 and mass 15.99491 Atom 35 has atomic number 1 and mass 1.00783 Project out gradient direction? [N] Stoichiometry C13H19O3(2) Framework group C1[X(C13H19O3)] Deg. of freedom 99 Full point group C1 NOp 1 No force constants found in file. Rotational constants (GHZ): 0.7896840 0.2823381 0.2466834 |
zjxitcc 发表于 2020-1-13 20:25 感谢老师的解答，终于解决了，谢谢老师！ |
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初中英语翻译题“Use %mem=428MW to provide the minimum amount of memory required to complete this step.” 在高斯环境变量里加上export GAUSS_MEMDEF=4GB，退出重登，再操作。 |
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