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标题: 在自定义基组时出现格式错误 [打印本页]

作者
Author: zz大笨蛋 时间: 2025-4-11 11:29
标题: 在自定义基组时出现格式错误
以下是out文件：
Wanted an integer as input.
Found a string as input.
B    0
?
Error termination via Lnk1e in /opt/hpc4you/G16-A03-AVX2/g16/l101.exe at Fri Apr 11 11:23:09 2025.

以下是输入文件：
%mem=180GB
%CPU=0-51
%chk=intermediate,3-opt+fre.chk
%rwf=intermediate,3-opt+fre.rwf
# opt freq geom=connectivity b3lyp/Gen pseudo= read scrf=(iefpcm,solvent=water) EmpiricalDispersion=GD3BJ

Title Card Required

0 1
C                -1.36972347 -0.67208916 -1.10059734
C                -0.33327416 -0.53800919 -0.23782964
C                -0.24197372 0.70321422 0.66916805
C                0.82978521 0.84177302 1.56139131
C                0.91286246 1.97127051 2.38677551
C                -0.07580961 2.96221904 2.31992687
C                -1.14755955 2.82367064 1.42769430
C                -1.23064671 1.69416491 0.60232114
H                1.58466376 0.08516631 1.61242814
H                1.73116677 2.07705433 3.06801658
H                -0.01237465 3.82461794 2.95012152
H                -1.90243048 3.58028469 1.37665142
H                -2.04895836 1.58837685 -0.07890862
B                0.83083446 -1.70470073 -0.15922808
C                -0.12934496 -5.21347829 1.36320032
C                0.37698625 -5.11613038 2.66630246
C                1.02613439 -3.94512220 3.08014725
C                1.16895293 -2.87146356 2.19088902
C                0.66263841 -2.96881707 0.88777966
C                0.01348113 -4.13982154 0.47393815
H                -0.62499229 -6.10756544 1.04722510
H                0.26794509 -5.93589473 3.34526952
H                1.41272861 -3.87079385 4.07509494
H                1.66458690 -1.97737030 2.50687063
H                -0.37311093 -4.21415097 -0.52100941
C                4.42626447 -1.44177637 -2.77287491
C                3.28277285 -2.11731795 -3.22007433
C                2.15122474 -2.20006561 -2.39747986
C                2.16315655 -1.60726499 -1.12769011
C                3.30664820 -0.93172720 -0.68048250
C                4.43820472 -0.84898324 -1.50307843
H                5.29022875 -1.37859308 -3.40094680
H                3.27365321 -2.56992808 -4.18959030
H                1.27814254 -2.71585975 -2.73892444
H                3.31576235 -0.47911684 0.28903325
H                5.31128897 -0.33319500 -1.16163256
C                -6.22605078 0.22563829 -2.05297041
C                -4.88444484 0.86563284 -1.65035164
H                -6.98099546 0.98216933 -2.10415178
H                -6.12494450 -0.24264706 -3.00972986
H                -6.50436617 -0.50728058 -1.32477413
C                -3.79789534 -0.22321092 -1.57670514
H                -4.60613339 1.59855259 -2.37855039
H                -4.98554153 1.33391639 -0.69359189
C                -2.45626487 0.41676967 -1.17414343
H                -4.07619221 -0.95612360 -0.84849499
H                -3.69682543 -0.69150036 -2.53346606
H                -2.17799235 1.14970052 -1.90234523
H                -2.55729702 0.88503858 -0.21736917
I                -1.49412832 -2.36473237 -2.33731978

B    0
S 6 1.00
8564.8660687             0.22837198155D-03
1284.1516263             0.17682576447D-02
292.27871604          0.91407080516D-02
   82.775469176          0.36342638989D-01
   27.017939269          0.11063458441
   9.8149619660          0.23367344321
S 2 1.00
   3.9318559059          0.41818777978
   1.6595599712          0.22325473798
S 1 1.00
   0.35762965239       1.0000000
S 1 1.00
   0.14246277496       1.0000000
S 1 1.00
   0.60560594768D-01    1.0000000
P 4 1.00
   22.453875803          0.50265575179D-02
   5.1045058330          0.32801738965D-01
   1.4986081344          0.13151230768
   0.50927831315       0.33197167769
P 1 1.00
   0.18147077798          .47314319570
P 1 1.00
   0.64621893904D-01    .25802783943
D 1 1.00
   0.66100000          1.0000000
D 1 1.00
   0.19900000          1.0000000
F 1 1.00
   0.49000000          1.0000000
****
C    0
S 6 1.00
  13575.3496820             0.22245814352D-03
2035.2333680             0.17232738252D-02
463.22562359          0.89255715314D-02
131.20019598          0.35727984502D-01
   42.853015891          0.11076259931
   15.584185766          0.24295627626
S 2 1.00
   6.2067138508          0.41440263448
   2.5764896527          0.23744968655
S 1 1.00
   0.57696339419       1.0000000
S 1 1.00
   0.22972831358       1.0000000
S 1 1.00
   0.95164440028D-01    1.0000000
P 4 1.00
   34.697232244          0.53333657805D-02
   7.9582622826          0.35864109092D-01
   2.3780826883          0.14215873329
   0.81433208183       0.34270471845
P 1 1.00
   0.28887547253          .46445822433
P 1 1.00
   0.10056823671          .24955789874
D 1 1.00
   1.09700000          1.0000000
D 1 1.00
   0.31800000          1.0000000
F 1 1.00
   0.76100000          1.0000000
****
O    0
S 6 1.00
  27032.3826310             0.21726302465D-03
4052.3871392             0.16838662199D-02
922.32722710          0.87395616265D-02
261.24070989          0.35239968808D-01
   85.354641351          0.11153519115
   31.035035245          0.25588953961
S 2 1.00
   12.260860728          0.39768730901
   4.9987076005          0.24627849430
S 1 1.00
   1.1703108158          1.0000000
S 1 1.00
   0.46474740994       1.0000000
S 1 1.00
   0.18504536357       1.0000000
P 4 1.00
   63.274954801          0.60685103418D-02
   14.627049379          0.41912575824D-01
   4.4501223456          0.16153841088
   1.5275799647          0.35706951311
P 1 1.00
   0.52935117943          .44794207502
P 1 1.00
   0.17478421270          .24446069663
D 1 1.00
   2.31400000          1.0000000
D 1 1.00
   0.64500000          1.0000000
F 1 1.00
   1.42800000          1.0000000
****
I    0
S 5 1.00
5899.5791533             0.24188269271D-03
898.54238765          0.15474041742D-02
200.37237912          0.42836684457D-02
   31.418053840          -0.39417936275D-01
   15.645987838          0.96086691992
S 2 1.00
   11.815741857          0.75961524091
   6.4614458287          0.42495501835
S 1 1.00
   2.3838067579          1.0000000
S 1 1.00
   1.1712089662          1.0000000
S 1 1.00
   0.32115875757       1.0000000
S 1 1.00
   0.12387919364       1.0000000
P 3 1.00
197.30030547          0.73951226905D-03
   20.061411349          0.66168450008D-01
   9.7631460485       -0.28554662348
P 4 1.00
   12.984316904          -0.49096186164D-01
   3.6199503008          0.38914432482
   2.0232273090          0.65610817262
   1.0367490559          0.31803551647
P 1 1.00
   0.45937816000       1.0000000
P 1 1.00
   0.19116532928       1.0000000
P 1 1.00
   0.74878813023D-01    1.0000000
D 6 1.00
119.12671745          0.82596039573D-03
   33.404240134          0.68377675770D-02
   17.805918203          -0.10308158997D-01
   4.8990510353          0.22670457658
   2.4516753106          0.44180113937
   1.1820693432          0.36775472225
D 1 1.00
   0.52923110068       1.0000000
D 1 1.00
   0.17000000000       1.0000000
F 1 1.00
   2.1800000             1.0000000
F 1 1.00
   0.44141808          1.0000000
****

I    0
I-ECP    3    28
f potential
  4
2    19.45860900          -21.84204000
2    19.34926000          -28.46819100
2    4.82376700          -0.24371300
2    4.88431500          -0.32080400
s-f potential
  7
2    40.01583500          49.99429300
2    17.42974700          281.02531700
2    9.00548400          61.57332600
2    19.45860900          21.84204000
2    19.34926000          28.46819100
2    4.82376700          0.24371300
2    4.88431500          0.32080400
p-f potential
  8
2    15.35546600          67.44284100
2    14.97183300          134.88113700
2    8.96016400          14.67505100
2    8.25909600          29.37566600
2    19.45860900          21.84204000
2    19.34926000          28.46819100
2    4.82376700          0.24371300
2    4.88431500          0.32080400
d-f potential
  10
2    15.06890800          35.43952900
2    14.55532200          53.17605700
2    6.71864700          9.06719500
2    6.45639300          13.20693700
2    1.19177900          0.08933500
2    1.29115700          0.05238000
2    19.45860900          21.84204000
2    19.34926000          28.46819100
2    4.82376700          0.24371300
2    4.88431500          0.32080400

作者
Author: cokie 时间: 2025-4-11 12:04
本帖最后由 cokie 于 2025-4-11 12:10 编辑

删了“geom=connectivity ”
另外把自定义基组里的对O元素的定义删了，加上H元素的定义。

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-4-11 12:09
本帖最后由 Uus/pMeC6H4-/キ于 2025-4-11 12:18 编辑

去掉geom=connectivity关键词，Gaussian试图在文件末尾读取连接关系（对DFT计算没任何意义）但找不到就会报错。此外gen pseudo=read有更简洁写法，看http://sobereva.com/331的第19点和http://sobereva.com/60的说明。

……说起来这一长串是什么基组的数据呢？直接用def2-SVP基组对这体系做几何优化、振动分析足够了，在Gaussian里只需要写简单的B3LYP/def2SVP就行，自动考虑前两周期元素的全电子基组、碘的赝势及赝势基组，十分方便。

编辑：H13和H49太靠近了，建议把H49所在烷基沿C1-C45旋转一点减小排斥，以便几何优化收敛。不过估计优化出来苯环和双键也不会严格共面了

作者
Author: sobereva 时间: 2025-4-11 13:49
别在标题里手写[Gaussian/gview]这种标签。这次给你改了，以后注意！

作者
Author: zz大笨蛋 时间: 2025-4-11 14:53

sobereva 发表于 2025-4-11 13:49
别在标题里手写[Gaussian/gview]这种标签。这次给你改了，以后注意！

好的，谢谢sob老师

作者
Author: zz大笨蛋 时间: 2025-4-11 14:58

cokie 发表于 2025-4-11 12:04
删了“geom=connectivity ”
另外把自定义基组里的对O元素的定义删了，加上H元素的定义。

好的，感谢指导

作者
Author: zz大笨蛋 时间: 2025-4-11 15:00

Uus/pMeC6H4-/キ发表于 2025-4-11 12:09
去掉geom=connectivity关键词，Gaussian试图在文件末尾读取连接关系（对DFT计算没任何意义）但找不到就会报 ...

好的我去试试，这个基组是复制的basis set exchange里的def2-TVZPP,感谢指导

作者
Author: Uus/pMeC6H4-/キ 时间: 2025-4-11 15:32
本帖最后由 Uus/pMeC6H4-/キ于 2025-4-11 15:38 编辑

zz大笨蛋发表于 2025-4-11 15:00
好的我去试试，这个基组是复制的basis set exchange里的def2-TVZPP,感谢指导

def/def2系列基组及相应赝势都是Gaussian内置有的，除了极少数特殊情况一般都不必另外载入，按https://gaussian.com/basissets/的介绍写关键词调用即可，def2-TZVPP和上面类似都不加横线。这个基组对几何优化而言档次偏高了一点，不过机子够好、体系不很大的话用得起就用着，感觉太耗时且对极化函数没那么高要求（比如涉及氢转移反应等等）的话降低到def2-TZVP、def-TZVP（关键词写作TZVP）甚至def2-SVP也可以接受。

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