6.2 Hartree方程 自洽场计算(SCF) Using the Lagrange's multipliers method Hartree equations: -生么+空可血0=e间 2 A=1 e,=H+∑Jj ·分子轨道能量 总能量 E-2,-22 i=1 i=1j=i+1 >10 Chapter 6 HF自洽场计算 (SCF) 10 Chapter 6 HF 6.2 Hartree方程 dτ Φ (i) ε Φ (i) r 1 Φ (j) r Z 2 1 i i i N i 1 N j i j 1 j ij 2 j M A 1 iA 2 A i =  − ∇ +− + = ≠ = = Using the Lagrange’s multipliers method  Hartree equations:  ≠ = = + N j i j 1 i Hi Jij ε - 分子轨道能量    = = + = = − N-1 i 1 N j 1 ij N i 1 E i J i 总能量 ε