1 b choose a molecular geometry q0 2 x 3 l 4 z 5 ee 6

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Unformatted text preview: . 1 B Choose a molecular geometry q(0) 2 X 3 L 4 Z 5 EE 6 J no 7 U Choose new geometry according to optimization algorithm 8 yes R yes no no Does the current geometry satisfy the optimization criteria? yes Output data for unoptimized geometry Output data for optimized geometry NAME: ________________________________________________________________ 3 9. A Hartree-product many-electron wave function: ____DD___ 10. The Coulomb integral Jab between an electron in orbital a and another electron in orbital b: ___T____ 11. The exchange integral Kab involving orbitals a and b: ___Y____ 12. An operator H = h1 + h2 + h3 where h1ψ1 = 4ψ1, h2ψ2 = 2ψ2, and h3ψ3 = 1ψ3. If ψ1, ψ2, and ψ3 are normalized, what is < ψ1ψ2ψ3 | H | ψ1ψ2ψ3 >? ___W____ 13. A generic Fock matrix element Fµν (atomic units): ___A____ 14. A generic overlap matrix element Sµν: ___HH____ 15. A generic density matrix element Pµν: ___H____ 16. A generic 4-index integral ( µν | λσ ): ___K____ 17. An integral equal to zero: ___O____ 18. An integral equal to –1: ___N____ 19. An antisymmetric, many-electron wave function with normalization implicit: ___BB____ NAME: ________________________________________________________________ 4 The following 5 questions refer to a HF/STO-6G calculation on neut...
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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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