計算化學

1. Equipping the student with self-dependent ability of solving real problems in computational chemistry. 2. To present a full spectrum of available quantum mechanical techniques with appropriate info on their theory, applicability, and accuracy. 3. Introducing available quantum chemistry packages. 4. Performing real-time quantum chemistry calculations and solving interactively all problems-related issues in the computations.

rudimentary knowledge of quantum chemistry.

無備註

The new material will be presented in the chalk-and-blackboard style. The quantum chemical calculations will be performed on the students own computer and on a provided computer cluster.

The final score will be an average (50% each) of midterm exam and final exam.

• atoms.

  Ground and excited states of atoms: learning MOLPRO ab initio program.

  講授：

  3

• symmetry.

  Point group symmetry in quantum chemical calculations.

  講授：

  6

• basis sets.

  Structure and choice of one-electron basis sets for quantum chemical calculations.

  講授：

  3

• exact wave functions.

  Structure of exact wave functions.

  講授：

  3

• approximations.

  FCI wave function and its various approximations.

  講授：

  3

• wave function methods.

  Perturbation theory (PT), configuration interaction (CI), and coupled cluster (CC) methods: basic introduction.

  講授：

  3

• DFT.

  Basic introduction to density functional theory; its advantages and weaknesses.

  講授：

  3

• DFTB.

  Semiempirical techniques of quantum chemistry.

  講授：

  3

• midterm.

  Theoretical part: answering questions and solving theoretical problems Practical part: quantum chemical calculations for provided molecules and properties.

  講授：

  3

• diatomics.

  Quantum calculations for the ground and excited states of diatomic molecules.

  講授：

  3

• single- and multireference methods.

  Limits of applicability of single-reference methods; multireference methods.

  講授：

  3

• chemical properties.

  Energy derivatives in computational chemistry: determination of equilibrium geometries, dipole moments, polarizabilities, and harmonic vibrational frequencies.

  講授：

  6

• frequencies.

  Modeling vibrational spectra.

  講授：

  3

• excited states.

  Excited states of molecules: modeling optical spectra.

  講授：

  3

• NMR.

  Magnetic properties of molecules: calculation of NMR shifts.

  講授：

  3

• final.

  Theoretical part: answering questions and solving theoretical problems Practical part: quantum chemical calculations for provided molecules and properties.

  講授：

  3

no particular textbook will be used; various topics will be covered from various textbooks introduced during the class.

地點

room 112, SB2.

時間

any time you find me in my office or by email appointments

聯絡方式

hwitek@mail.nctu.edu.tw