标题: 请问做BOMD, Wanted an integer as input. Found a string as input.应该怎么改呢？ [打印本页] 作者Author: 单单 时间: 2024-9-15 13:08 标题: 请问做BOMD, Wanted an integer as input. Found a string as input.应该怎么改呢？ 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. 作者Author: zjxitcc 时间: 2024-9-15 13:11
直接上传gjf文件作者Author: 单单 时间: 2024-9-15 13:15
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)
****