请问做BOMD, Wanted an integer as input. Found a string as input.应该怎么改呢？

单单 · 发表于 Post on 2024-9-15 13:08:36

  O                -1.75801100 1.93515000 -0.06890400
H                -0.71569900 1.84651900 -0.38502900
H                -1.78584900 2.49435100 0.72046600

U  0
S 2 1.00
0.57776190E+01 -0.22477820E+00
0.38514997E+01 0.11815267E+01
S 1 1.00
0.24990385E+01 1.0

S 1 1.00

输出文件报错：

Wanted an integer as input.
Found a string as input.
U  0
?
Error termination via Lnk1e in /home/shan/software/g09/l118.exe at Sun Sep 15 04:43:05 2024.

sobereva · 发表于 Post on 2024-9-16 00:43:59

输入文件末尾格式不对
搞清楚BOMD都要从末尾读什么东西
而且你还明确写了readstop，末尾也不指定

单单 · 发表于 Post on 2024-9-15 13:15:12

zjxitcc 发表于 2024-9-15 13:11
直接上传gjf文件

%chk=1.chk
%nprocshared=1
#p b3lyp/genecp BOMD(Phase=(1,3),RTemp=300,NSample=1,ReadStop)

Title Card Required

0 1
U                1.14492600 0.07144000 0.00128900
U                -0.96486500 -0.28689700 0.00105600
O                -1.75801100 1.93515000 -0.06890400
H                -0.71569900 1.84651900 -0.38502900
H                -1.78584900 2.49435100 0.72046600

U  0
S 2 1.00
0.57776190E+01 -0.22477820E+00
0.38514997E+01 0.11815267E+01
S 1 1.00
0.24990385E+01 1.0
S 1 1.00
0.59738294E+00 1.0
S 1 1.00
0.30353710E+00 1.0
S 1 1.00
0.85199920E-01 1.0
S 1 1.00
0.33918471E-01 1.0
P 2 1.00
0.50536024E+01 -0.19952881E-01
0.33690682E+01 0.22545510E+00
P 1 1.00
0.22460455E+01 1.0
P 1 1.00
0.61452091E+00 1.0
P 1 1.00
0.29269316E+00 1.0
P 1 1.00
0.12754242E+00 1.0
D 2 1.00
0.10906234E+01 -0.17042896E+00
0.72708215E+00 0.32782971E+00
D 1 1.00
0.32493373E+00 1.0
D 1 1.00
0.16056668E+00 1.0
D 1 1.00
0.67944534E-01 1.0
F 1 1.00
1.19935217 1.0
F 1 1.00
0.35630944 1.0
G 1 1.00
0.76589316 1.0
****
O  0
6-311++G(d,p)
****
H  0
6-311++G(d,p)
****

U 0
ECP78MWB 4 78
G-Komponente
1
2 1.000000 0.000000
S-G
3
2 9.738737 102.244491
2 3.330325 102.252401
2 1.458452 -4.327744
P-G
2
2 2.452908 61.851913
2 1.198980 -1.172466
D-G
2
2 1.508179 27.320350
2 1.177237 -0.133230
F-G
1
2 0.987610 -3.194363

zjxitcc · 发表于 Post on 2024-9-15 13:11:20

直接上传gjf文件

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[Gaussian/gview] 请问做BOMD, Wanted an integer as input. Found a string as input.应该怎么改呢？