求助高斯含过渡金属V、Fe掺杂的材料结构优化一直报错

yuzhang · 发表于 Post on yesterday 16:39

本帖最后由 yuzhang 于 2026-5-20 17:29 编辑

二编：各位老师好，我想优化含过渡金属的碳材料，赝势基组选择def2SVP和def2-TZVP，自旋多重度试了6，7，输入输出文件见附件。一开始运行就报错，如下：
Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 000000000000186f, rsp 00007fff3026f238, rbp 00007fff3026f7b0
rsi 000000000000000b, rdi 000000000000186f, r8  0000000000000020
r9  0000000000000401, r10 00007fff3026e660, r11 0000000000000202
r12 00007fff3026f7f8, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf630) [0x2b4c73ded630]
  /lib64/libc.so.6(kill+0x7) [0x2b4c74332657]
  /home/hmx/program/g16/l1.exe() [0x4b88f5]
  /home/hmx/program/g16/l1.exe() [0x4f857a]
  /home/hmx/program/g16/l1.exe() [0x4d563b]
  /home/hmx/program/g16/l1.exe() [0x41d5d6]
  /home/hmx/program/g16/l1.exe() [0x410c5c]
  /home/hmx/program/g16/l1.exe() [0x40d195]
  /home/hmx/program/g16/l1.exe() [0x40cbe7]
  /home/hmx/program/g16/l1.exe() [0x40cb34]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b4c7431e555]
  /home/hmx/program/g16/l1.exe() [0x407279]

麻烦各位老师帮我看看是哪里出问题了，谢谢各位老师。

-HMDS- · 发表于 Post on yesterday 16:58

输出文件很明确了，你的关键词写错了
---------------------------
# B3LYP/LANL2TZ(f) Opt Freq
---------------------------
QPErr --- A syntax error was detected in the input line.
# B3LYP/LANL2TZ(f) Opt Freq
      '
Last state= "GCL"
TCursr=    3880 LCursr=       8
Error termination via Lnk1e in /home/hmx/program/g16/l1.exe at Wed May 20 17:23:16 2026.
Job cpu time:    0 days  0 hours  0 minutes  5.0 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.1 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

印象中Gaussian没有LANL2TZ(f)这个关键词，你要查一下对应的正确写法。

zjxitcc · 发表于 Post on yesterday 16:59

针对你遇到的报错信息：
（1）Gaussian没有内置LANL2TZ和LANL2TZ(f)，需要自己去BSE网站拷基组赝势数据，粘贴进gjf文件。
（2）B3LYP/符号后面要写genecp，不能写LANL2TZ(f)。

建议按上述建议修改的时候，也仔细阅读一下Sob老师这篇博文，以免犯其他错误
详解Gaussian中混合基组、自定义基组和赝势基组的输入http://sobereva.com/60

虽然按上述建议可以修改出格式正确的输入文件，但我更推荐所有原子使用def2系列。对于结构优化、找过渡态，可以给H/C/N用def2SVP，给金属原子用def2TZVP。对于高精度单点，可以给所有原子使用def2TZVP。这是目前比较流行或主流的基组和赝势用法。

yuzhang · 发表于 Post on yesterday 17:33

本帖最后由 yuzhang 于 2026-5-20 17:44 编辑

-HMDS- 发表于 2026-5-20 16:58
输出文件很明确了，你的关键词写错了
---------------------------
# B3LYP/LANL2TZ(f) Opt Freq

非常感谢老师的回复。我重新修改了输入文件（对帖子进行了二编），log文件中没有再出现原本的错误输出，但还是没办法运行，麻烦老师再帮我看看，谢谢老师！
Rotational constants (GHZ):          0.0477859          0.0161037          0.0120460
General basis read from cards:  (5D, 7F)
End of file reading basis center.
Error termination via Lnk1e in /home/hmx/program/g16/l301.exe at Thu May 21 01:50:25 2026.
Job cpu time:    0 days  0 hours  0 minutes 26.4 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.5 seconds.
File lengths (MBytes):  RWF=    19 Int=    0 D2E=    0 Chk=    1 Scr=    1
输入文件
# B3LYP/genecp Opt Freq

Generated by Multiwfn

0 7
略

H    0
S 3 1.00
   13.0107010             0.19682158D-01
   1.9622572             0.13796524
   0.44453796          0.47831935
S 1 1.00
   0.12194962          1.0000000
P 1 1.00
   0.8000000             1.0000000
****
C    0
S 5 1.00
1238.4016938             0.54568832082D-02
186.29004992          0.40638409211D-01
   42.251176346          0.18025593888
   11.676557932          0.46315121755
   3.5930506482          0.44087173314
S 1 1.00
   0.40245147363       1.0000000
S 1 1.00
   0.13090182668       1.0000000
P 3 1.00
   9.4680970621          0.38387871728D-01
   2.0103545142          0.21117025112
   0.54771004707       0.51328172114
P 1 1.00
   0.15268613795       1.0000000
D 1 1.00
   0.8000000             1.0000000
****
N    0
S 5 1.00
1712.8415853          -0.53934125305D-02
257.64812677          -0.40221581118D-01
   58.458245853          -0.17931144990
   16.198367905          -0.46376317823
   5.0052600809       -0.44171422662
S 1 1.00
   0.58731856571       1.0000000
S 1 1.00
   0.18764592253       1.0000000
P 3 1.00
   13.571470233          -0.40072398852D-01
   2.9257372874       -0.21807045028
   0.79927750754       -0.51294466049
P 1 1.00
   0.21954348034       1.0000000
D 1 1.00
   1.0000000             1.0000000
****
V    0
S 8 1.00
232340.6505800             0.23072410092D-03
  34828.8411700             0.17888178962D-02
7926.5448691             0.92992490131D-02
2243.7733046             0.37761463347D-01
730.59322944          0.12255909662
262.32219631          0.28963508811
101.70403805          0.41004702955
   40.064784617          0.21113610858
S 4 1.00
255.24014968          -0.24458116338D-01
   78.804646961          -0.11527205366
   12.340598946          0.55174749453
   5.1742019219          0.54504528489
S 2 1.00
   7.6513894469       -0.22967638286
   1.2639759898          0.71683769077
S 1 1.00
   0.53861761721       1.0000000
S 1 1.00
   0.92719296124D-01    1.0000000
S 1 1.00
   0.34998055176D-01    1.0000000
P 6 1.00
1184.2369151             0.24449826729D-02
280.23075192          0.19643454466D-01
   89.643627137          0.90796949190D-01
   33.242411253          0.25650768222
   13.144514452          0.40815393750
   5.2948534140          0.23860378268
P 3 1.00
   20.175586851          -0.28241489023D-01
   2.7605865197          0.55574635619
   1.1008900902          0.99319919270
P 1 1.00
   0.42013310739       1.0000000
P 1 1.00
   0.1112480             1.0000000
D 4 1.00
   43.861134864          0.11487174238D-01
   12.516021891          0.68247153977D-01
   4.3313854957          0.21837784195
   1.6138855773          0.39245212296
D 1 1.00
   0.58749573961          .42634466786
D 1 1.00
   0.19515723011          .22646562601
D 1 1.00
   0.0650000             1.0000000
F 1 1.00
   0.8310000             1.0000000
****
Fe    0
S 8 1.00
300784.8463700             0.22806273096D-03
  45088.9705570             0.17681788761D-02
  10262.5163170             0.91927083490D-02
2905.2897293             0.37355495807D-01
946.11487137          0.12151108426
339.87832894          0.28818881468
131.94425588          0.41126612677
   52.111494077          0.21518583573
S 4 1.00
329.48839267          -0.24745216477D-01
101.92332739          -0.11683089050
   16.240462745          0.55293621136
   6.8840675801          0.53601640182
S 2 1.00
   10.470693782          -0.22912708577
   1.7360039648          0.71159319984
S 1 1.00
   0.72577288979       1.0000000
S 1 1.00
   0.11595528203       1.0000000
S 1 1.00
   0.41968227746D-01    1.0000000
P 6 1.00
1585.3959970             0.23793960179D-02
375.38006499          0.19253154755D-01
120.31816501          0.90021836536D-01
   44.788749031          0.25798172356
   17.829278584          0.41492649744
   7.2247153786          0.24207474784
P 3 1.00
   28.143219756          -0.29041755152D-01
   3.8743241412          0.55312260343
   1.5410752281          0.96771136842
P 1 1.00
   0.58285615250       1.0000000
P 1 1.00
   0.1349150             1.0000000
D 4 1.00
   61.996675034          0.11971972255D-01
   17.873732552          0.73210135410D-01
   6.2744782934          0.23103094314
   2.3552337175          0.39910706494
D 1 1.00
   0.85432239901          .41391589765
D 1 1.00
   0.27869254413          .21909269782
D 1 1.00
   0.0910000             1.0000000
F 1 1.00
   1.5980000             1.0000000
****

yuzhang · 发表于 Post on yesterday 17:42

本帖最后由 yuzhang 于 2026-5-20 17:43 编辑

zjxitcc 发表于 2026-5-20 16:59
针对你遇到的报错信息：
（1）Gaussian没有内置LANL2TZ和LANL2TZ(f)，需要自己去BSE网站拷基组赝势数据， ...

老师您好，感谢您的回复。按您的建议重新修改了输入文件，麻烦您再帮忙看看：
# B3LYP/genecp Opt Freq

Generated by Multiwfn

0 7
略

H    0
S 3 1.00
   13.0107010             0.19682158D-01
   1.9622572             0.13796524
   0.44453796          0.47831935
S 1 1.00
   0.12194962          1.0000000
P 1 1.00
   0.8000000             1.0000000
****
C    0
S 5 1.00
1238.4016938             0.54568832082D-02
186.29004992          0.40638409211D-01
   42.251176346          0.18025593888
   11.676557932          0.46315121755
   3.5930506482          0.44087173314
S 1 1.00
   0.40245147363       1.0000000
S 1 1.00
   0.13090182668       1.0000000
P 3 1.00
   9.4680970621          0.38387871728D-01
   2.0103545142          0.21117025112
   0.54771004707       0.51328172114
P 1 1.00
   0.15268613795       1.0000000
D 1 1.00
   0.8000000             1.0000000
****
N    0
S 5 1.00
1712.8415853          -0.53934125305D-02
257.64812677          -0.40221581118D-01
   58.458245853          -0.17931144990
   16.198367905          -0.46376317823
   5.0052600809       -0.44171422662
S 1 1.00
   0.58731856571       1.0000000
S 1 1.00
   0.18764592253       1.0000000
P 3 1.00
   13.571470233          -0.40072398852D-01
   2.9257372874       -0.21807045028
   0.79927750754       -0.51294466049
P 1 1.00
   0.21954348034       1.0000000
D 1 1.00
   1.0000000             1.0000000
****
V    0
S 8 1.00
232340.6505800             0.23072410092D-03
  34828.8411700             0.17888178962D-02
7926.5448691             0.92992490131D-02
2243.7733046             0.37761463347D-01
730.59322944          0.12255909662
262.32219631          0.28963508811
101.70403805          0.41004702955
   40.064784617          0.21113610858
S 4 1.00
255.24014968          -0.24458116338D-01
   78.804646961          -0.11527205366
   12.340598946          0.55174749453
   5.1742019219          0.54504528489
S 2 1.00
   7.6513894469       -0.22967638286
   1.2639759898          0.71683769077
S 1 1.00
   0.53861761721       1.0000000
S 1 1.00
   0.92719296124D-01    1.0000000
S 1 1.00
   0.34998055176D-01    1.0000000
P 6 1.00
1184.2369151             0.24449826729D-02
280.23075192          0.19643454466D-01
   89.643627137          0.90796949190D-01
   33.242411253          0.25650768222
   13.144514452          0.40815393750
   5.2948534140          0.23860378268
P 3 1.00
   20.175586851          -0.28241489023D-01
   2.7605865197          0.55574635619
   1.1008900902          0.99319919270
P 1 1.00
   0.42013310739       1.0000000
P 1 1.00
   0.1112480             1.0000000
D 4 1.00
   43.861134864          0.11487174238D-01
   12.516021891          0.68247153977D-01
   4.3313854957          0.21837784195
   1.6138855773          0.39245212296
D 1 1.00
   0.58749573961          .42634466786
D 1 1.00
   0.19515723011          .22646562601
D 1 1.00
   0.0650000             1.0000000
F 1 1.00
   0.8310000             1.0000000
****
Fe    0
S 8 1.00
300784.8463700             0.22806273096D-03
  45088.9705570             0.17681788761D-02
  10262.5163170             0.91927083490D-02
2905.2897293             0.37355495807D-01
946.11487137          0.12151108426
339.87832894          0.28818881468
131.94425588          0.41126612677
   52.111494077          0.21518583573
S 4 1.00
329.48839267          -0.24745216477D-01
101.92332739          -0.11683089050
   16.240462745          0.55293621136
   6.8840675801          0.53601640182
S 2 1.00
   10.470693782          -0.22912708577
   1.7360039648          0.71159319984
S 1 1.00
   0.72577288979       1.0000000
S 1 1.00
   0.11595528203       1.0000000
S 1 1.00
   0.41968227746D-01    1.0000000
P 6 1.00
1585.3959970             0.23793960179D-02
375.38006499          0.19253154755D-01
120.31816501          0.90021836536D-01
   44.788749031          0.25798172356
   17.829278584          0.41492649744
   7.2247153786          0.24207474784
P 3 1.00
   28.143219756          -0.29041755152D-01
   3.8743241412          0.55312260343
   1.5410752281          0.96771136842
P 1 1.00
   0.58285615250       1.0000000
P 1 1.00
   0.1349150             1.0000000
D 4 1.00
   61.996675034          0.11971972255D-01
   17.873732552          0.73210135410D-01
   6.2744782934          0.23103094314
   2.3552337175          0.39910706494
D 1 1.00
   0.85432239901          .41391589765
D 1 1.00
   0.27869254413          .21909269782
D 1 1.00
   0.0910000             1.0000000
F 1 1.00
   1.5980000             1.0000000
****
出现了同样的错误：Error: segmentation violation
rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
rdx 000000000000c4cd, rsp 00007ffe388db1f8, rbp 00007ffe388db770
rsi 000000000000000b, rdi 000000000000c4cd, r8  0000000000000020
r9  0000000000000401, r10 00007ffe388da620, r11 0000000000000202
r12 00007ffe388db7b8, r13 0000000000000000, r14 0000000000000000
r15 00000000000003e6
  /lib64/libpthread.so.0(+0xf630) [0x2b75ee42e630]
  /lib64/libc.so.6(kill+0x7) [0x2b75ee973657]
  /home/hmx/program/g16/l301.exe() [0x63c435]
  /home/hmx/program/g16/l301.exe() [0x65f49a]
  /home/hmx/program/g16/l301.exe() [0x6e27fb]
  /home/hmx/program/g16/l301.exe() [0x68e39f]
  /home/hmx/program/g16/l301.exe() [0x45f1f3]
  /home/hmx/program/g16/l301.exe() [0x41361e]
  /home/hmx/program/g16/l301.exe() [0x4111db]
  /home/hmx/program/g16/l301.exe() [0x4110e4]
  /lib64/libc.so.6(__libc_start_main+0xf5) [0x2b75ee95f555]
  /home/hmx/program/g16/l301.exe() [0x40b829]

zjxitcc · 发表于 Post on yesterday 18:03

写完基组和赝势数据，文件末尾要空2行（Linux下空2行，Windows下空3行）

yuzhang · 发表于 Post on yesterday 18:14

zjxitcc 发表于 2026-5-20 18:03
写完基组和赝势数据，文件末尾要空2行（Linux下空2行，Windows下空3行）

老师，还是不行，应该是我结构有问题吧

李唯一 · 发表于 Post on yesterday 18:28

你总电子数是549，自旋多重度不可能是7吧，自旋多重度应该是偶数吧

zjxitcc · 发表于 Post on yesterday 18:59

yuzhang 发表于 2026-5-20 18:14
老师，还是不行，应该是我结构有问题吧

每次提问要上传最新的输入和输出文件。不要把大段基组和赝势数据直接贴到帖子里，造成帖子太长，不方便阅读。

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[新手求助] 求助高斯含过渡金属V、Fe掺杂的材料结构优化一直报错