标题: 计算出现 Error termination in NtrErr: NtrErr called from NtrIO.错误怎么解决 [打印本页] 作者Author: 小新 时间: 2021-8-19 10:59 标题: 计算出现 Error termination in NtrErr: NtrErr called from NtrIO.错误怎么解决 输入文件如下：%chk=FeOCl.chk
#p opt freq=savenormalmodes b3lyp/6-31+g guess=(mix,save)
pop=(nbo,savemixed) scf=qc geom=connectivity
FeOCl
0 2
Fe -0.99462364 1.00358421 0.00000000
O -2.81462364 1.00358421 0.00000000
Cl 1.15537636 1.00358421 0.00000000
1 2 1.0 3 1.0
2
3
出现错误：
NATURAL LOCALIZED MOLECULAR ORBITAL (NLMO) ANALYSIS:
Highest occupied NBOs are not at the beginning of the NBO list;
The NLMO program is not currently set up to handle this.
Illegal range for read: IUnit= 7 Address= -256 Length= -256 File length= 142336.
Error termination in NtrErr:
NtrErr called from NtrIO.