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背景:
研究卤键的时候,通过高斯计算了相互作用能,通过AIM分析,卤素和levis键之间存在键关键点
利用adf对卤键进行成分分析
方法:
首先是高斯优化复合物,得到优化后的结构。
然后构建adf的输入文件,包含三部分复合物中片段A,复合物中片段B,复合物
文件格式可能会乱码
直接从附件下载
###############ADF 的输入文件 1.run####################
#! /bin/sh
$ADFBIN/adf -n2 <<eor
title BrDou1acetone_A
atoms
C 0.66454700 1.44756200 0.00017800
C -0.72302100 1.35257400 0.00028900
C -1.31345800 0.09616000 -0.00020100
C -0.53357500 -1.05784100 -0.00083800
C 0.84922400 -0.94597900 -0.00093300
C 1.47605000 0.30759600 -0.00038200
H 1.12701000 2.42877000 0.00057500
H -1.33458000 2.24619000 0.00073800
H -1.00319600 -2.03359300 -0.00129300
H 1.44317800 -1.85205800 -0.00148100
C 2.93880200 0.47474600 -0.00037700
C 3.85937900 -0.49196500 0.00027200
H 3.30006000 1.50067600 -0.00081800
H 3.58742000 -1.54344700 0.00087600
C 5.35117800 -0.20563900 0.00034100
O 6.08905000 -1.22151600 0.00116100
O 5.71881900 0.99174600 -0.00046900
Br -3.21169300 -0.05246700 -0.00000700
end
basis
C /home/zyzhang/prog/adf2010.02/atomicdata/DZP/C
H /home/zyzhang/prog/adf2010.02/atomicdata/DZP/H
O /home/zyzhang/prog/adf2010.02/atomicdata/DZP/O
Br /home/zyzhang/prog/adf2010.02/atomicdata/DZP/Br
end
solvation
solvent name=acetone eps=20.7 rad=3.08
surf delley
end
SCF
converge 1e-8
end
eprint
sfo eigval
end
xc
metahybrid m062x
end
symmetry nosym
charge -1 0
endinput
eor
mv TAPE21 BrDou1acetone_A.t21
$ADFBIN/adf -n2 <<eor
title BrDou1acetone_B
atoms
N -6.34379800 -0.28648900 0.00058600
H -6.78482200 0.62762800 0.00110000
H -6.69831300 -0.77913400 0.81405900
H -6.69861600 -0.77836600 -0.81321900
end
basis
H /home/zyzhang/prog/adf2010.02/atomicdata/DZP/H
N /home/zyzhang/prog/adf2010.02/atomicdata/DZP/N
end
solvation
solvent name=acetone eps=20.7 rad=3.08
surf delley
end
SCF
converge 1e-8
end
eprint
sfo eigval
end
xc
metahybrid m062x
end
symmetry nosym
charge 0 0
endinput
eor
mv TAPE21 BrDou1acetone_B.t21
$ADFBIN/adf -n2 <<eor
title BrDou1acetone
solvation
solvent name=acetone eps=20.7 rad=3.08
surf delley
end
eprint
frag rot sfo eig
subend
end
xc
metahybrid m062x
end
symmetry nosym
charge -1 0
atoms
C 0.66454700 1.44756200 0.00017800 f=BrDou1acetone_A
C -0.72302100 1.35257400 0.00028900 f=BrDou1acetone_A
C -1.31345800 0.09616000 -0.00020100 f=BrDou1acetone_A
C -0.53357500 -1.05784100 -0.00083800 f=BrDou1acetone_A
C 0.84922400 -0.94597900 -0.00093300 f=BrDou1acetone_A
C 1.47605000 0.30759600 -0.00038200 f=BrDou1acetone_A
H 1.12701000 2.42877000 0.00057500 f=BrDou1acetone_A
H -1.33458000 2.24619000 0.00073800 f=BrDou1acetone_A
H -1.00319600 -2.03359300 -0.00129300 f=BrDou1acetone_A
H 1.44317800 -1.85205800 -0.00148100 f=BrDou1acetone_A
C 2.93880200 0.47474600 -0.00037700 f=BrDou1acetone_A
C 3.85937900 -0.49196500 0.00027200 f=BrDou1acetone_A
H 3.30006000 1.50067600 -0.00081800 f=BrDou1acetone_A
H 3.58742000 -1.54344700 0.00087600 f=BrDou1acetone_A
C 5.35117800 -0.20563900 0.00034100 f=BrDou1acetone_A
O 6.08905000 -1.22151600 0.00116100 f=BrDou1acetone_A
O 5.71881900 0.99174600 -0.00046900 f=BrDou1acetone_A
Br -3.21169300 -0.05246700 -0.00000700 f=BrDou1acetone_A
N -6.34379800 -0.28648900 0.00058600 f=BrDou1acetone_B
H -6.78482200 0.62762800 0.00110000 f=BrDou1acetone_B
H -6.69831300 -0.77913400 0.81405900 f=BrDou1acetone_B
H -6.69861600 -0.77836600 -0.81321900 f=BrDou1acetone_B
end
fragments
BrDou1acetone_A BrDou1acetone_A.t21
BrDou1acetone_B BrDou1acetone_B.t21
end
endinput
eor
mv TAPE21 BrDou1acetone.t21
################################################################
运行这个文件
./1.run >1.out 2>1.err
得到out文件。
如何从out文件中得到想要的分解的能量
下一篇博文分解
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