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本帖最后由 九只獬豸羊 于 2021-12-27 16:15 编辑
赝势基组定义和赝势定义如下,怎么看PT原子的基函数数量呢?
Pt 0
S 1 1.00
2.5470000 1.0000000
S 1 1.00
1.6140000 1.0000000
S 1 1.00
0.5167000 1.0000000
S 1 1.00
0.2651000 1.0000000
S 1 1.00
0.0580000 1.0000000
P 1 1.00
2.9110000 1.0000000
P 1 1.00
1.8360000 1.0000000
P 1 1.00
0.5982000 1.0000000
P 1 1.00
0.0996000 1.0000000
P 1 1.00
0.0290000 1.0000000
D 1 1.00
1.2430000 1.0000000
D 1 1.00
0.4271000 1.0000000
D 1 1.00
0.1370000 1.0000000
****
PT 0
PT-ECP 4 60
g potential
5
1 728.9394056 -0.1619268
2 320.6567800 -1320.2873852
2 52.8680174 -298.3178135
2 12.0280128 -87.5837065
2 3.5238913 -8.1493274
s-g potential
6
0 409.4437358 2.7334218
1 274.5419231 59.7024329
2 127.5658570 891.4589550
2 32.9036631 368.4467656
2 5.0593880 238.0263090
2 4.1506556 -107.0556454
p-g potential
4
0 466.1728892 1.8878568
1 120.7888259 76.0138629
2 36.4118791 343.5511116
2 5.6985408 119.4911786
d-g potential
5
0 249.5650763 2.9343678
1 126.6678585 59.3306571
2 63.1430586 452.4445194
2 17.9059470 210.4769479
2 4.2239373 58.6254112
f-g potential
5
0 121.8158799 3.9534253
1 60.8757030 53.8555182
2 31.4767147 247.4305133
2 9.8811751 127.8187976
2 2.7319874 15.3772046
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