分子建模和量子化学计算-曹泽星.pdf

(Quantum Chemistry) Schroedinger Molecular Building and Quantum Chemistry Computation H E 1 2 H V i i 2 Erwin Schrödinger, 1927 E1 , E2 , E3 , zxcao@ , , , 1 2 3 /zxcao/index.html E (R) 1 TS1 Energy TS2 Molecular Orbital Theory, MO E1 E2 (Valence Bond Theory, VB) I (Density Functional Theory, DFT) R P : MNDOCNDOPM3AM1, … : HFpost-SCF (MPnCICCSD Reactive coordinate CASSCF,