PolarizF

PolarizF - Polarization Functions- Extended Basis Sets...

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Polarization Functions- Extended Basis Sets Minimum Basis Sets : Just valence orbitals: STO-3G, 3-21G, 6-31G For H just 1s For Li-Ne just 2s, 2p x , 2p y , 2p z For Na-Ar just 3s, 3p x , 3p y , 3p z (note no d's for P, S, Cl) Polarization Functions: For H add p functions For Li-Ca add d functions (also MNDO/d) For transition metals add f functions Polarization functions give more room for the electrons to get away from each other to minimize electron-electron repulsion. For H add p functions λ += For Li-Ca add d functions λ + = H 2 at 6-311G** : Ψ MO = 0.186 1S A (inner) + 0.288 1S
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