frag1.gjf 338 字节
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%nproc=1
%mem=1gb
#p b3lyp/cc-pvdz scrf=read out=wfn

title

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0 1
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O     0.00000    0.00000    2.00000

-O -H
TZVP
**** 
-Ce 0
SDD
****

-Ce 0
SDD

eps=1.0
epsinf=1.0
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ExtraSph=3
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    0.00000    0.00000    0.00000     1.44300
    0.00000    0.00000    1.00000     1.75000
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    0.00000    0.00000    3.00000     1.44300
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D:\xxx\yyy\frag1.wfn