Methodecalvulsdefinitive.pdf
Aperçu texte
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Ki (1)
Ki (1) =
Φi
Φi
HSCF
χp
Φi
Φi =
m
X
Cpi χp
p=1
HSCF | Φi >= εSCF
| Φi >
i
HSCF
m
X
Cpi | χp >= εSCF
i
p=1
m
X
m
X
Cpi | χp >
p=1
SCF
Cpi [HSCF
Spq ] = 0
pq − εi
p=1
SCF
det | HSCF
Spq |= 0
pq − εi
HSCF
pq = Hpq +
m XX
X
i
r
Cir Cis [2(pq | rs) − (pr | qs)]
s
N
Hpq =< χp |
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−
| χq >
2
rµI
I=1
Spq =< χp | χq >
χp
χq
Φj