Methodecalvulsdefinitive.pdf


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Ji (1)

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Φ∗i (2)

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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