i j 134 construct density matrix from occupied mos 1

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Unformatted text preview: s "" 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 Hartree-Fock secular equation 13 AA: BB: K: ## "µ (1) " $ (1) " = # 1# 2 # 3 ! # N where the various χi are one-electron spin orbitals π " = #1#2 ! #N where the various ψi are one-electron 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 Born-Oppenheimer 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.

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