EDA赝势读取错误

nzh19981019 · 发表于 Post on 2022-2-15 23:59:55

大家好，我在对BI3-AuCl2做能量分解时，输出文件显示I的赝势读取错误，想问问大家这是怎么回事？该怎么解决？

BI3-AuCl2-20.inp (27.18 KB, 下载次数 Times of downloads: 3)

BI3-AuCl2-20.out (44.27 KB, 下载次数 Times of downloads: 1)

paramecium86 · 发表于 Post on 2022-2-16 02:50:07

赝势部分只需要写一次I 的ECP的定义后面直接用 I-ECP即可

类似如下

$ECP
B-ECP NONE
I-ECP GEN 28 4
1    ----- g-ul potential -----
   0.00000000    2    1.00000000
3    ----- s-g potential -----
   49.98964900    2    40.03337600
281.00655600    2    17.30057600
   61.41673900    2    8.85172000
4    ----- p-g potential -----
   67.41623900    2    15.72014100
134.80769600    2    15.20822200
   14.56654800    2    8.29418600
   28.96842200    2    7.75394900
4    ----- d-g potential -----
   35.53875600    2    13.81775100
   53.33975900    2    13.58780500
   9.71646600    2    6.94763000
   14.97750000    2    6.96009900
4    ----- f-g potential -----
-20.17661800    2    18.52295000
-26.08807700    2    18.25103500
   -0.22043400    2    7.55790100
   -0.22164600    2    7.59740400
I-ECP
I-ECP
Cl-ECP NONE
Cl-ECP NONE
AU-ECP GEN 60 4
2    ----- g-h potential -----
   -5.2343370    2    3.9784420
   -6.7381420    2    4.0114910
2    ----- s-h potential -----
426.6418670    2    13.5232180
   36.8006680    2    6.2643840
4    ----- p-h potential -----
   87.0020910    2    11.4138670
174.0043700    2    10.3292150
   8.8706100    2    5.7074240
   17.9024380    2    4.8281650
4    ----- d-h potential -----
   49.8836550    2    7.4309630
   74.6845490    2    8.3219900
   6.4862270    2    4.6096420
   9.5468210    2    3.5115070
2    ----- f-h potential -----
   8.7916400    2    3.0846390
   11.6584560    2    3.0247430
$END

nzh19981019 · 发表于 Post on 2022-2-16 12:35:18

paramecium86 发表于 2022-2-16 02:50
赝势部分只需要写一次I 的ECP的定义后面直接用 I-ECP即可

类似如下

谢谢您

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[GAMESS-US] EDA赝势读取错误

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