求助：高斯无法进行过渡态优化（TS）

gauss98 · 发表于 Post on 2016-7-26 17:53:42

在过渡态优化（ TS ，calcfc）的时候，无法进行

计算偶极矩出现
  Polarizability=          NaN          NaN          NaN
                        NaN          NaN          NaN
二阶梯度计算
Second derivative matrix not updated -- analytic derivatives used.
ITU=  0
   Eigenvalues ---       NaN    NaN    NaN    NaN    NaN
   Eigenvalues ---       NaN    NaN    NaN    NaN    NaN
   Eigenvalues ---       NaN    NaN    NaN    NaN    NaN
   Eigenvalues ---       NaN    NaN    NaN    NaN    NaN
   Eigenvalues ---       NaN    NaN    NaN    NaN    NaN

坐标更新的时候

      Item             Value    Threshold  Converged?
Maximum Force          0.006074    0.000450    NO
RMS    Force          0.000403    0.000300    NO
Maximum Displacement    0.000000    0.001800    YES
RMS    Displacement    0.000000    0.001200    YES
Predicted change in Energy=       NaN
Optimization aborted.
-- No acceptable step.
没有坐标更新，优化无法继续。
算频率也没有数据

过渡态初值应该是合理的，其中有的结构还是 qst3优化收敛的结构。
但结构里边有2-3个金属原子

请问怎么解决？

谢谢！

输入文件
%nproc=8
! %mem=7000MB
#p B3LYP/gen EmpiricalDispersion=GD3  OPT(MaxCycle=200, TS, calcFC, noeigen) freq  temperature=373.15 scale=0.9877 Pseudo=Read nosymm

ts

0 1
Rh                -4.29774400 3.89461300 -3.84474300
H                -2.85192400 4.30627400 -4.50673700
C                -3.42078500 5.84194000 -4.68773500
C                -4.21118600 6.01774000 -3.51857100
C             0 0.70951300 1.66717200 -2.24655600
C             0 0.85908300 2.94526800 -2.86780200
C             0 -0.40054100 3.61659000 -2.80680200
H             0 1.48608400 0.92219900 -2.12988300
H             0 1.76880800 3.33535600 -3.30476800
H             0 -0.63398100 4.59975400 -3.19370000
P             0 -3.08162200 3.21806700 -1.87882600
C             0 -5.07463200 1.63324100 -0.54728800
C             0 -5.22352800 0.36548400 0.09395000
H             0 -5.85031300 2.37462100 -0.69018000
C             0 -3.96572400 -0.30929100 0.03898000
H             0 -6.13228000 -0.01813100 0.53762800
H             0 -3.75260100 -1.29140400 0.44102700
C             0 -0.64050000 1.54688800 -1.76877200
C             0 -3.01469300 0.54740700 -0.61424000
C             0 -0.34396600 0.23835100 -5.61686400
C             0 -0.17406300 1.53467900 -6.18979900
C             0 -1.40533600 2.24582800 -6.06131500
H             0 0.40720600 -0.53881200 -5.56162300
H             0 0.73026800 1.91584200 -6.64448900
H             0 -1.59612100 3.25653000 -6.39701400
C             0 -6.08029800 0.24262500 -3.76650000
C             0 -6.23910600 -1.06262400 -3.21028200
H             0 -6.84043700 1.01049200 -3.81014000
C             0 -4.99722100 -1.75444800 -3.33789200
H             0 -7.14411900 -1.45572900 -2.76707300
H             0 -4.79571300 -2.76708700 -3.01327500
C             0 -1.69582400 0.12175600 -5.14649000
C             0 -4.05881200 -0.89200800 -3.99931600
C             0 -2.35401500 1.38201500 -5.41567300
C             0 -1.33232600 2.76294400 -2.12555600
C             0 -3.71125800 1.76002000 -0.98205100
C             0 -4.73503000 0.36082100 -4.25943700
P             0 -2.38164500 -1.44326300 -4.48630300
H             0 -2.77043300 -1.97002600 -5.75991800
P             0 -1.23656600 0.12519300 -0.77468800
H             0 -0.84715300 0.66938600 0.49158600
P             0 -4.06701700 1.87571900 -5.02929400
C             0 -6.16810000 3.70472600 -3.49807500
O             0 -7.29241000 3.55024100 -3.24910000
H             0 -3.81078800 5.97684400 -5.68920100
H             0 -5.21456000 6.40734500 -3.65628300
Ru             0 -0.66968400 1.76945700 -4.01170400
Ru             0 -4.67357900 0.05772700 -2.05530100
H             0 -4.64649300 1.76149900 -6.32099700
H             0 -2.92298800 4.10675000 -0.77592200
O             0 -2.06706300 6.28519500 -4.56682700
C             0 -1.24730800 6.05760000 -5.62295100
C             0 0.16048600 6.51454200 -5.33351500
O             0 -1.60653000 5.52080800 -6.64952300
H             0 0.72949300 5.65246500 -4.96743500
H             0 0.18463900 7.29699800 -4.57381300
H             0 0.62507700 6.85675400 -6.25933600
H             0 -3.70525900 6.34882400 -2.61516300

@basis-lanl2dz-f-1.txt

sobereva · 发表于 Post on 2016-7-26 21:30:44

上传输出文件和basis-lanl2dz-f-1.txt才能进行判断。
很可能是bug

gauss98 · 发表于 Post on 2016-7-26 21:45:32

basis

-C -H -O -N -P -F -S -As -Cl 0
6-31G**
****
-Nb -Ru 0
DGDZVP
****
!modified Lanl2dz basis set from EMSL
-Rh    0
         S 3 1.00
            2.646 -1.355408
            1.751    1.611223
            0.5713 0.5893814
         S 4 1.00
               2.646000    1.1472140
               1.751000    -1.494352
               0.57130000    -0.858970400
               0.14380000    1.0297240
         S 1 1.00
               0.04280000  1.000000000
         P 3 1.00
               5.440000    -0.09876990000
               1.32900000    0.7433595000
               0.4845000000    0.3668462000
         P 4 1.00
               5.440000000    0.02587041000
               1.329000000    -0.2494065600
               0.484500000    -0.02125155000
               0.0869000000    0.7765097700
         P 1 1.00
               0.02570000000    1.000000000
         D 3 1.00
               3.669000000    0.07600590000
               1.423000000    0.5158852000
               0.5091000000    0.5436585000
         D 1 1.00
               0.1610000000    1.000000000
         F 1 1.00
               1.3500000             1.0000000
****

-RH    0
RH-ECP    3    28
f potential
  5
0 600.3243032          -0.0538958
1 157.6910176          -20.1316282
2    49.8841995          -105.3654121
2    15.5966895          -42.3274370
2    5.5099296          -3.6654043
s-f potential
  5
0    59.3442526             2.9753728
1    83.7426061          25.1230306
2    18.4530248          626.0926145
2    12.4194606          -812.2549385
2    8.8172913          467.3729340
p-f potential
  5
0    53.4309068             4.9537213
1    65.6671843          20.4871116
2    16.8369862          598.0120139
2    11.3042136          -718.4059028
2    8.0312444          382.8173151
d-f potential
  4
0    64.3993653             3.0279532
1    43.4625053          24.7526516
2    19.4020301          142.6844289
2    4.6879328          32.1406857

gauss98 · 发表于 Post on 2016-7-26 21:48:44

输出文件

可能是结构离平衡点较远？但是这个已经是比较优化的初值了，有一个是qst3优化好的初值。
如果说是有多个金属的原因，但类似的结构有一个正常收敛的。

sobereva · 发表于 Post on 2016-7-27 02:17:58

不是结构的事，就是bug

可尝试#p B3LYP/def2SVP opt(ts,calcfc,noeigen)，正常算完再说别的，诸如改为你原先的基组（明显不如都用def2SVP）或加上色散校正（对当前体系实际上完全没必要加）

gauss98 · 发表于 Post on 2016-7-27 22:01:43

非常感谢指点。用了您推荐的基组，还是同样的情况，没有能够继续优化下去，
Predicted change in Energy= NaN
Optimization aborted.

sobereva · 发表于 Post on 2016-7-27 22:10:40

gauss98 发表于 2016-7-27 22:01
非常感谢指点。用了您推荐的基组，还是同样的情况，没有能够继续优化下去，
Predicted change in Energy= ...

如果用我给的关键词还是出现NaN，尝试E.01版，还不行就把输出文件直接发Gaussian中文客服的邮箱里问，是明显的bug。

gauss98 · 发表于 Post on 2016-7-29 14:11:01

sobereva 发表于 2016-7-27 22:10
如果用我给的关键词还是出现NaN，尝试E.01版，还不行就把输出文件直接发Gaussian中文客服的邮箱里问， ...

谢谢指教！

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