H₂

Elektronenkonfiguration

Basissatz: 6-311G_p3_diffs_ci

S₀

R = 0.74 A

STATE # 1 ENERGY = -1.171048453

CSF COEF OCCUPANCY (IGNORING CORE)

--- ---- --------- --------- -----

1 0.991030 20000000000000000000000000

296 0.050948 00010001000000000000000000

praktisch ist nur das HOMO besetzt

T₁

R = 3.80 A

STATE # 1 ENERGY = -0.999628311

CSF COEF OCCUPANCY (IGNORING CORE)

--- ---- --------- --------- -----

1 0.999979 11000000000000000000000000

HOMO und LUMO sind gleich besetzt

S₁

R = 1.27 A

STATE # 2 ENERGY = -0.754419110

CSF COEF OCCUPANCY (IGNORING CORE)

--- ---- --------- --------- -----

277 -0.233270 10010000000000000000000000

293 0.054786 00010000001000000000000000

326 0.949581 11000000000000000000000000

346 -0.132159 01000010000000000000000000

350 -0.091867 01100000000000000000000000

HOMO und LUMO sind gleich besetzt

S₂, 1. Minimum

R = 0.995 A

STATE # 3 ENERGY = -0.707542227

CSF COEF OCCUPANCY (IGNORING CORE)

--- ---- --------- --------- -----

211 0.096735 10000010000000000000000000

301 0.973600 10100000000000000000000000

321 -0.131396 00100010000000000000000000

325 -0.126787 00200000000000000000000000

HOMO und LUMO+1 sind besetzt

S₂, 2. Minimum

R = 2.32 A

STATE # 3 ENERGY = -0.708870600

CSF COEF OCCUPANCY (IGNORING CORE)

--- ---- --------- --------- -----

1 0.528530 20000000000000000000000000

137 0.170150 10000000001000000000000000

153 -0.050688 00000000002000000000000000

211 -0.169604 10000010000000000000000000

231 -0.059999 00000020000000000000000000

253 -0.054590 00000200000000000000000000

276 -0.054590 00002000000000000000000000

301 0.309058 10100000000000000000000000

317 -0.064481 00100000001000000000000000

325 -0.065269 00200000000000000000000000

349 -0.126052 01010000000000000000000000

351 0.721962 02000000000000000000000000

LUMO ist doppelt besetzt !