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标题: G16W l301报错求助[已解决] [打印本页]

作者
Author: jialinruan 时间: 2025-7-11 11:18
标题: G16W l301报错求助[已解决]
本帖最后由 jialinruan 于 2025-7-20 02:22 编辑

Leave Link  202 at Fri Jul 11 10:27:44 2025, MaxMem= 536870912 cpu:             0.0 elap:             0.1
(Enter D:\Gaussian\Gaussian Data\G16W\l301.exe)
General basis read from cards:  (5D, 7F)
Warning:  center 1 has no basis functions!
Warning:  center 2 has no basis functions!
Warning:  center 3 has no basis functions!
Warning:  center 4 has no basis functions!
Warning:  center 5 has no basis functions!
Warning:  center 6 has no basis functions!
Warning:  center 7 has no basis functions!
Warning:  center 8 has no basis functions!
Warning:  center 9 has no basis functions!
Warning:  center  10 has no basis functions!
Warning:  center  11 has no basis functions!
Warning:  center  12 has no basis functions!
Warning:  center  13 has no basis functions!
Warning:  center  14 has no basis functions!
Warning:  center  15 has no basis functions!
Warning:  center  16 has no basis functions!
Warning:  center  17 has no basis functions!
Warning:  center  18 has no basis functions!
Warning:  center  19 has no basis functions!
Warning:  center  20 has no basis functions!
Warning:  center  21 has no basis functions!
Warning:  center  22 has no basis functions!
Warning:  center  23 has no basis functions!
Warning:  center  24 has no basis functions!
Warning:  center  25 has no basis functions!
Warning:  center  26 has no basis functions!
Warning:  center  27 has no basis functions!
Warning:  center  28 has no basis functions!
Warning:  center  29 has no basis functions!
Warning:  center  30 has no basis functions!
Warning:  center  31 has no basis functions!
Warning:  center  32 has no basis functions!
Warning:  center  33 has no basis functions!
Warning:  center  34 has no basis functions!
Warning:  center  35 has no basis functions!
Warning:  center  36 has no basis functions!
Warning:  center  37 has no basis functions!
Warning:  center  38 has no basis functions!
Warning:  center  39 has no basis functions!
Warning:  center  40 has no basis functions!
Warning:  center  41 has no basis functions!
Warning:  center  42 has no basis functions!
Warning:  center  43 has no basis functions!
Warning:  center  44 has no basis functions!
Warning:  center  45 has no basis functions!
Warning:  center  46 has no basis functions!
Warning:  center  47 has no basis functions!
Warning:  center  48 has no basis functions!
Warning:  center  49 has no basis functions!
Warning:  center  50 has no basis functions!
Warning:  center  51 has no basis functions!
Warning:  center  52 has no basis functions!
Warning:  center  53 has no basis functions!
Warning:  center  54 has no basis functions!
Warning:  center  55 has no basis functions!
Warning:  center  56 has no basis functions!
Warning:  center  57 has no basis functions!
Warning:  center  58 has no basis functions!
Warning:  center  59 has no basis functions!
Warning:  center  60 has no basis functions!
Warning:  center  61 has no basis functions!
Warning:  center  62 has no basis functions!
Warning:  center  63 has no basis functions!
Warning:  center  64 has no basis functions!
Warning:  center  65 has no basis functions!
Warning:  center  66 has no basis functions!
Warning:  center  67 has no basis functions!
Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
Bad length for file.[attach]116064[/attach]
FileIO: IOper= 1 IFilNo(1)=  -582 Len=          0 IPos=          0 Q=    6935632368

dumping /fiocom/, unit = 1 NFiles = 33 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =    1295872 FType=2 FMxFil=10000

Number             0          501          502          503          507          511
Base          776615       43520       142336       250880       255339       521364
End          1295872       44520       146441       251618       256219       607271
End1       1295872       44544       146944       251618       256219       607271
Wr Pntr       776473       43520       146441       250880       255339       521364
Rd Pntr       776473       44520       142336       251618       255339       521364
Length       519257       1000       4105          738          880       85907
Int.Num          1          2          3          4          5          6

Number          521          552          559          562          575          581
Base          42429       41984       776545       769688       264748       776473
End          42464       42027       776547       776473       521364       776545
End1          42464       42027       776547       776473       521364       776545
Wr Pntr       42464       41984       776547       769688       264748       776473
Rd Pntr       42429       41984       776545       769688       264748       776473
Length          35          43          2       6785       256616          72
Int.Num          7          8          9          10          11          12

Number          583          598          665          670          672          674
Base          776547       146944       251618       42464       264230       260635
End          776615       146946       255339       42496       264748       261270
End1          776615       147456       255339       42496       264748       261270
Wr Pntr       776615       146944       251618       42496       264230       260635
Rd Pntr       776547       146944       251618       42464       264230       260635
Length          68          2       3721          32          518          635
Int.Num          13          14          15          16          17          18

Number          698          701          800          801          988          989
Base          42027       607271       256219       250368       65024       44544
End          42429       769688       260635       250374       135028       64544
End1          42429       769688       260635       250880       135168       65024
Wr Pntr       42027       607271       256219       250368       65024       44544
Rd Pntr       42027       607271       256219       250368       135028       44544
Length          402       162417       4416          6       70004       20000
Int.Num          19          20          21          22          23          24

Number          991          992          993          994          995          996
Base          135680       135168       43008       40448       42496       41472
End          142242       135178       43208       40478       42516       41672
End1          142336       135680       43520       40960       43008       41984
Wr Pntr       135680       135168       43008       40448       42496       41472
Rd Pntr       142242       135178       43208       40478       42516       41672
Length          6562          10          200          30          20          200
Int.Num          25          26          27          28          29          30

Number          997          998          999
Base          261270       40960       147456
End          264230       41160       249960
End1          264230       41472       250368
Wr Pntr       261270       41160       147456
Rd Pntr       264230       41160       149960
Length          2960          200       102504
Int.Num          31          32          33

dumping /fiocom/, unit = 2 NFiles =    1 SizExt =       0 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          40448
End          67072
End1          67072
Wr Pntr       40448
Rd Pntr       40448
Length       26624
Int.Num          1

dumping /fiocom/, unit = 3 NFiles =    1 SizExt = 524288 WInBlk =    512
               defal = F LstWrd =    67072 FType=2 FMxFil=10000

Number             0
Base          40448
End          67072
End1          67072
Wr Pntr       40448
Rd Pntr       40448
Length       26624
Int.Num          1
Bad length for file.
FileIO: IOper= 1 IFilNo(1)=  -582 Len=          0 IPos=          0 Q=    6935632368
Error termination in NtrErr:
NtrErr Called from FileIO.

作者
Author: wal 时间: 2025-7-11 11:21
你这哪门子TZVP 用gen了后面也不给基组定义

作者
Author: jialinruan 时间: 2025-7-11 11:24

wal 发表于 2025-7-11 11:21
你这哪门子TZVP 用gen了后面也不给基组定义

感谢大佬回复！！不知是不是铜离子比较特殊？其他离子比如锌，钙，我也是用的同样的输入文件，但是却算出来了，只有铜出不来

作者
Author: wal 时间: 2025-7-11 11:35

jialinruan 发表于 2025-7-11 11:24
感谢大佬回复！！不知是不是铜离子比较特殊？其他离子比如锌，钙，我也是用的同样的输入文件，但是却算出 ...

不可能你不给基组定义任何体系都算不出来你肯定把什么东西漏掉了

作者
Author: zjxitcc 时间: 2025-7-11 21:36
不需要“翻阅网站、学习各种帖子”。只要稍微用心看一下报错信息，一大堆Warning: center 1 has no basis functions表明你的基组和赝势格式不对，或者漏写了。

作者
Author: sobereva 时间: 2025-7-12 00:52
先好好把下文看了再说。很难想象你翻遍了帖子，居然还没看到此文
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

不要用什么“算不出来”、“算出来了”这种描述，属于没有任何具体信息的非常低级的描述方式。如果你以是否程序报错作为算没算出来、是否计算成功的标准，那你已经算“成功”的体系里可能有几分之一甚至更多都是毫无意义的数据。不报错绝不代表计算合理、有意义。

并且强烈建议好好看看
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）

欢迎光临计算化学公社 (http://bbs.keinsci.com/)