标题: 求助：高斯ts计算结果虚频正确，报错link9999，结果可信嘛？ [打印本页] 作者Author: Bayanbuluk 时间: 2021-8-10 11:31 标题: 求助：高斯ts计算结果虚频正确，报错link9999，结果可信嘛？ 我在计算一个自由基反应过程R-CF2COO·→R-CF2· + CO2的过程，用 #p opt=(calcall,ts) freq ub3lyp/6-31g(d) scrf=(iefpcm,solvent=water) em=gd3bj计算的过渡态，计算的结果显示虚频只有一个，振动方向看起来也是CO2逃离整个分子的方向，但是gaussian的log文件没有显示正常结束，反而报错link 9999，我向上翻到了这样的一个warning： Principal axes and moments of inertia in atomic units:
1 2 3
Eigenvalues -- ******************************
X 0.99999 0.00164 0.00307
Y -0.00167 0.99995 0.01010
Z -0.00306 -0.01011 0.99994
This molecule is an asymmetric top.
Rotational symmetry number 1.
Warning -- assumption of classical behavior for rotation
may cause significant error
Rotational temperatures (Kelvin) 0.00730 0.00187 0.00171
Rotational constants (GHZ): 0.15206 0.03896 0.03570
1 imaginary frequencies ignored.
Zero-point vibrational energy 462514.8 (Joules/Mol)
110.54370 (Kcal/Mol)
Warning -- explicit consideration of 72 degrees of freedom as
vibrations may cause significant error
log文件结尾是这样的
HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT,
HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE.
-- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880
Error termination request processed by link 9999.
Error termination via Lnk1e in /data/home/xclyangweiguang//g09/l9999.exe at Thu May 13 19:29:12 2021.
Job cpu time: 0 days 11 hours 11 minutes 23.6 seconds.
File lengths (MBytes): RWF= 4988 Int= 0 D2E= 0 Chk= 52 Scr= 4
请问一下各位前辈，这个报错对ts计算结果有影响嘛？是否可以拿这个结构来进行接下来的irc计算。如果不行，该怎么改进呢？我添加了log和fchk文件在下面 作者Author: sobereva 时间: 2021-8-10 13:17
有报错
Optimization stopped.
-- Wrong number of Negative eigenvalues: Desired= 1 Actual= 2