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"" a(1)b(1) 1 a(2)b(2) dr (1) dr (2) r12 E: F: G: H: Koopmans’ theorem 16
MZ 1 " # i2 " $ k 2 k =1 rik
occupied MOs V: W: X: 2 " aµi a#i
i Y: Z:
! !
! I: J: 134 Construct density matrix from occupied MOs
1 " % (2) "& (2) dr (1) dr (2) r12 Construct and solve HartreeFock secular equation 13 AA: BB: K: ## "µ (1) " $ (1) " = # 1# 2 # 3 ! # N where the various χi are oneelectron spin
orbitals π
" = #1#2 ! #N where the various ψi are oneelectron orbitals L:
! Guess initial density matrix P(0) 41.818 911 429
"2p x ,N 2p x ,N 2p x ,N 2p z ,O where N and O are ! CC:
DD: EE:
! M: N: O:
! ! Replace P(n–1) with P(n) 214 9 FF: GG: HH: both on the x axis P: Q: The BornOppenheimer approximation 164 $ "µ (r ) " # (r )dr ! NAME: ________________________________________________________________...
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This note was uploaded on 12/18/2010 for the course CHEM 3502 taught by Professor Staff during the Fall '08 term at Minnesota.
 Fall '08
 Staff
 Chemistry

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