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标题: 求助molpro未知报错 [打印本页]

作者
Author: liurui 时间: 2022-12-24 12:06
标题: 求助molpro未知报错
molpro报错如下：
ITER. ENERGY(OLD) ENERGY(NEW)    DE       GRADMAX    GRADNORM GRADRMS    STEPMAX    STEPLEN    STEPRMS CPU-time
1  -153.16496258  -153.17442154 -0.00945896  0.04427753  0.06413185  0.01778697  0.31196758  0.34325856  0.02640450  21725.90
2  -153.17442154  -153.17984435 -0.00542281  0.02994509  0.03539571  0.00981700  0.41446685  0.43687213  0.03360555  42207.76
3  -153.17984435  -153.18254113 -0.00269678  0.01365756  0.01666107  0.00462095  0.59541283  0.59872629  0.04605587  62712.27
? Geometry inconsistency ?
R= 4.41667132207588       4.41667240604238
? Error
? Possible programming error in geometry update
? The problem occurs in zmatrix.f:zmat_gradz

输入文件为：
  ***,h2o ! 标题
memory,1000,m

B1= 2.48352994 ang
B2= 1.03862504 ang
B3= 1.63771036 ang
B4= 0.97003669 ang
B5= 0.97002641 ang
B6= 1.01231326 ang
A1= 0.00000002 degree
A2=  143.53520531 degree
A3=  107.91587768 degree
A4=  107.98190788 degree
A5=  105.97659267 degree
D1= -161.66206348 degree
D2=  111.25559703 degree
D3= -1.56492466 degree
D4= -112.91316775 degree

geom={
O
O                1          B1
H                1          B2 2          A1
H                1          B3 2          A2 3          D1 0
H                2          B4 1          A3 4          D2 0
H                2          B5 1          A4 4          D3 0
H                1          B6 2          A5 5          D4 0
}

basis=aug-cc-pvtz ! 使用Pople基组
hf ! 闭壳层scf
uccsd(t) !
  {optg, inactive,B1,A1}

谢谢各位老师！！！

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