请问如何在molpro中固定部分坐标而只优化部分坐标呢？我看molpro的Manual中说可以用 Defining inactive geometry papameters (INACTIVE) 来控制变量，可是不知道为啥我用时总是出错，说 Unknown command or directive INACTIVE. 我的输入文件如下：
***,cas88-g0b
memory, 500,m
symmetry, nosym
INACTIVE, B2
geometry={
S
O 1 B1
Cl 1 B2 2 A1
Cl 1 B2 2 A1 3 D1 0
}
B1=1.434 ang
B2=2.116 ang
A1=107.7 degree
D1=-103.6 degree
basis=6-311+g(3df)
{hf
wf, 58,1,0
occ, 29
}
{multi
occ, 33
closed, 25
wf, 58, 1, 0
}
optg
frequencies |
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