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%chk=E:\1\1\H2O.chk
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wenxianliu

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ÒýÓûØÌû:
Originally posted by xsw841020 at 2011-06-06 10:29:26:
%chk=E:\1\1\H2O.chk
# ub3lyp/6-311g geom=connectivity gen 6d 10f iop(3/24=10,3/18=1)
pseudo=read scf

water energy

0 3
O
H                  1              B1
H                  1       ...

geom=connectivity gen 6d 10f  pseudo=read scf

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wenxianliu

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ÒýÓûØÌû:
Originally posted by xsw841020 at 2011-06-06 10:29:26:
%chk=E:\1\1\H2O.chk
# ub3lyp/6-311g geom=connectivity gen 6d 10f iop(3/24=10,3/18=1)
pseudo=read scf

water energy

0 3
O
H                  1              B1
H                  1       ...

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