Download ATOM User Manual

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Transcript 
3
1
ae Si Test
Si
ca
0.0
3
3
3
0
3
1
3
2
ae Si Test
Si
ca
0.0
3
2
3
0
3
1
ae Si Test
Si
ca
0.0
3
3
3
0
3
1
3
2
ae Si Test
Si
ca
0.0
3
3
3
0
3
1
3
2
2.00
-- 3s2 3p1 3d1
2.00
1.00
1.00
-- 3s1 3p3
1.00
3.00
-- 3s1 3p2 3d1
1.00
2.00
1.00
-- 3s0 3p3 3d1
0.00
3.00
1.00
#
# Pseudopotential test calculations
#
pt Si Test -- GS 3s2 3p2
Si
ca
0.0
3
2
3
0
2.00
3
1
2.00
pt Si Test -- 3s2 3p1 3d1
Si
ca
0.0
3
3
3
0
2.00
3
1
1.00
3
2
1.00
pt Si Test -- 3s1 3p3
Si
ca
0.0
3
2
3
0
1.00
3
1
3.00
9
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