标题: AdNDP分析,出现Error: Cannot found natural population analysis information in... [打印本页] 作者Author: dahai2999 时间: 2020-11-10 18:21 标题: AdNDP分析,出现Error: Cannot found natural population analysis information in... 附件是准备做AdNDP分析的输入文件, 含有赝势。
转化为fch文件时,用Multiwfn分析AdNDP时,提示出错:Error: Cannot found natural population analysis information in the input file!
请问,输入文件的写法有误么?谢谢
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# ub3lyp/genecp pop=nboread
Title Card Required
-1 4
Ta -1.03230000 1.02342100 -1.01272300
Ta 1.02265400 1.03010400 1.01506500
Ta 1.03242400 -1.02052000 -1.01492800
Ta -1.02286500 -1.03300400 1.01258800
N -2.27134000 -0.01049700 0.00007200
N 2.27158800 0.01041900 0.00047300
N -0.01008200 2.26973600 0.00218200
N 0.01074400 -2.26966800 -0.00274700
N 0
S 6 1.00
19730.8006470 0.21887984991D-03
2957.8958745 0.16960708803D-02
673.22133595 0.87954603538D-02
。。。。。。。。。。。。。。