第一次算能量出现fort7文件并报错

zyhhh

新手第一次算能量，出现了如下报错并出现fort7文件，想问下是为什么呢。
Unable to Open any file for archive entry.
1\1\GINC-CN1\Freq\RB3LYP\def2TZVP\O4S1(2-)\USER01\12-Oct-2025\0\\#N Ge
om=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVP Freq\\Title
  Card Required\\-2,1\S,-4.1052538383,3.5653138167,0.66467171\O,-4.1948
060437,4.6494515703,-0.3586754857\O,-2.6699648778,3.2787781405,0.96208
8346\O,-4.7611817183,2.3302682664,0.1402340547\O,-4.7950627136,4.00275
72895,1.915039925\\Version=ES64L-G16RevC.02\State=1-A1\HF=-699.5832632
\RMSD=1.180e-09\RMSF=1.963e-04\ZeroPoint=0.0154077\Thermal=0.0194191\E
Tot=-699.5638441\HTot=-699.5628999\GTot=-699.5929481\Dipole=0.,0.,0.\D
ipoleDeriv=3.5556155,0.,0.,0.,3.5556155,0.,0.,0.,3.5556155,-1.0141999,
0.0494602,-0.0466868,0.0494602,-1.6088895,0.5652002,-0.0466868,0.56520
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5254,0.1537254,0.4394015,0.1537254,-1.1075996,-0.2786472,0.4394015,-0.
2786472,-1.8065867\Polar=43.6246864,0.,43.6246864,0.,0.,43.6246864\Qua
drupole=0.,0.,0.,0.,0.,0.\PG=TD [O(S1),4C3(O1)]\NImag=0\\0.69165154,0.
,0.69165154,0.,0.,0.69165154,-0.08553724,0.01153341,-0.01088670,0.0764
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0.00365332,0.00864437,-0.02859631,-0.02366709,-0.14566521,0.09237384,0
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0011132,0.00031819\\\@
The archive entry for this job was punched.


THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE
HE WAGS HIS TAIL INSTEAD OF HIS TONGUE.
Job cpu time:       0 days  0 hours  0 minutes 57.6 seconds.
Elapsed time:       0 days  0 hours  0 minutes 57.4 seconds.
File lengths (MBytes):  RWF=     31 Int=      0 D2E=      0 Chk=      6 Scr=      1
Normal termination of Gaussian 16 at Sun Oct 12 12:01:13 2025.

Uus/pMeC6H4-/キ

对照http://bbs.keinsci.com/thread-4829-1-1.html检查是不是真有报错。生成fort.7文件是已知的G16RevC.02版本的行为，也不必认为是需要关心的问题，在http://bbs.keinsci.com/thread-34648-1-1.html有讲。

对一个四面体构型的[SO4]2-硫酸根离子用opt=(calcfc,ts,noeigentest)做过渡态搜索任务有何用意？

zyhhh

Uus/pMeC6H4-/キ 发表于 2025-10-15 10:05
对照http://bbs.keinsci.com/thread-4829-1-1.html检查是不是真有报错。生成fort.7文件是已知的G16RevC.02 ...

主要是想着算一下能量，然后先优化一下

sobereva

zyhhh 发表于 2025-10-15 11:46
主要是想着算一下能量，然后先优化一下

你的这种初猜结构只能用来优化极小点，试图优化过渡态毫无意义，看下文了解过渡态计算的基本常识
简谈Gaussian里找过渡态的关键词opt=TS和QST2、3
http://sobereva.com/460（http://bbs.keinsci.com/thread-12093-1-1.html）
先把极小点优化和过渡态优化分清楚


另建议阅读
谈谈学量子化学如何正确地入门
http://sobereva.com/355（http://bbs.keinsci.com/thread-4447-1-1.html）

辨析计算化学中的任务类型和理论方法
http://sobereva.com/680（http://bbs.keinsci.com/thread-38982-1-1.html）