用Gaussian03自带nbo3.1程序计算,
输入文件:
%chk=test.chk
#p pop=NBORead B3LYP/6-31G* SCF=Tight geom=check guess=read
title
0 1
$NBO $END
$CHOOSE
BOND S 1 2
S 1 5
...
S 21 22
END
$END 结果out文件中错误信息是:
NATURAL BOND ORBITAL ANALYSIS:
Error in input of bond orbitals:
Keyword for orbital type is not LONE, BOND, or 3CBOND (read `S ')
如果换成Gaussian98就没事了。
输入文件:
%chk=test.chk
#p pop=NBORead B3LYP/6-31G* SCF=Tight geom=check guess=read
title
0 1
$NBO $END
$CHOOSE
BOND S 1 2
S 1 5
...
S 21 22
END
$END 结果out文件中错误信息是:
NATURAL BOND ORBITAL ANALYSIS:
Error in input of bond orbitals:
Keyword for orbital type is not LONE, BOND, or 3CBOND (read `S ')
如果换成Gaussian98就没事了。
经过反复摸索,终于解决:
原来的确是g03所带nbo的bug!看来这个nbo程序在$CHOOSE关键词都要多读一个text field,因此,解决办法很简单:$CHOOSE后多写任一个词。例如:
$NBO ... $END
$CHOOSE OK
LONE
1 1
2 1
...
END
BOND
2 3
3 4
...
END
$END
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