理论与计算化学需要什么基础知识？
本期推送的是明尼苏达大学Christopher J. Cramer教授讲授的计算化学课程的视频、字幕以及课件。 这种成体系的课程录像其实还是挺少的。 如果对Christopher J. Cramer这个名字有些生疏的话，看到下面这本书的封面，是不是想起了什么？这里就不多介绍大佬的生平了，反正靠谱就对了。  01好资源，大家一起学  目前国内广受好评的有刘文剑老师在北大时候讲的大型苦情连续剧，B站搜索“大型苦情连续剧”就能找到。  这课真的是太感人了，反正台下听课的人会哭的。  南开大学孙宏伟老师的计算化学系列课程也是广受好评，反正作为学渣的我是能听进去的。在B站搜索“孙宏伟”就能找到。 南京大学黎书华老师也在中国大学MOOC平台开了课，大家也可以去感受一下大佬的魅力。其他的大佬或许也有公开课，但是我没有能够有机会或者时间去听过，不敢妄议。  02本期资源介绍 回到今天的主题上来。因为是正常的大学课程打包的，所以内容实在是有些多。  这里有部分分子模拟相关的内容，然后就是经典量化课程都会涉及的波函数理论，HF，后HF，DFT这些的理论讲解。然后就是偏向于实用的计算方法介绍。  这个课总体来说还是偏向于理论，如果对实操感兴趣可以看看我们公众号推送过的其他资料。  这里我们分别给出了讲义并说明了讲义对应的视频是哪些，大家可以选择性看。比如我只对蒙特卡洛那块感兴趣，那么我可以直奔2-6~2-8这几个视频就可以。  看之前先把讲义浏览一遍，配合上我们给的外挂字幕，其实听懂还是不难的。  如果你是来查漏补缺的，其实完全不听声音都知道视频里面在唠什么内容，这个时候只需要对PPT中感兴趣的一些内容听一下就好了。  Potential Energy Surfaces（2-1~2-2） CompChem.02.01 The Potential Energy Surface — Preamble to the Basic Force Field Part I CompChem.02.02 The Potential Energy Surface — Preamble to the Basic Force Field Part II Molecular Mechanics（2-3~2-5） CompChem.02.03 The Potential Energy Surface and the Basic Force Field Part I CompChem.02.04 The Potential Energy Surface and the Basic Force Field Part II CompChem.02.05 The Potential Energy Surface and the Basic Force Field Part III Molecular Simulations（2-6~2-8） CompChem02.06 Simulations with MM Force Fields — Monte Carlo and Molecular Dynamics Part I CompChem02.07 Simulations with MM Force Fields — Monte Carlo and Molecular Dynamics Part II CompChem02.08 Simulations with MM Force Fields — Monte Carlo and Molecular Dynamics Part III Basics of Wave Function (Molecular Orbital) Theory（3-1~3-3） CompChem.03.01 Foundations of Molecular Orbital Theory_ LCAO Wave Functions CompChem.03.02 Foundations of Molecular Orbital Theory_ Effective Hamiltonians CompChem.03.03 Foundations of Molecular Orbital Theory_ Hückel Theory for the Allyl System Semiempirical Wave Function Theory（3-4~3-7） CompChem.03.04 Semiempirical Molecular Orbital Theory_ Slater Determinants and Hartree-Fock Theory CompChem.03.05 Semiempirical Molecular Orbital Theory_ Early Fock Matrix Simplifications CompChem.03.06 Semiempirical Molecular Orbital Theory_ Further Fock Matrix Simplifications CompChem.03.07 Semiempirical Molecular Orbital Theory_ Modern Usage Ab Initio Hartree-Fock Theory（4-1） CompChem.04.01 Ab Initio Hartree-Fock Theory_ Basis Sets and LCAO Wave Functions Post-Hartree-Fock Theories（4-2~4-5） CompChem.04.02 Post-Hartree-Fock Theory_ Electron Correlation and Configuration Interaction CompChem.04.03 Post Hartree-Fock Theory_ Perturbation and Coupled Cluster Theories CompChem.04.04 From Electronic Energies to Thermodynamics_ Triumph of Statistical Mechanics CompChem.04.05 Benchmarking Post-Hartree-Fock Wave Function Theory Models Open-Shell Considerations（4-6~4-7） CompChem.04.06 Open-Shell Calculations_ Unpaired Electrons and ESR Spectroscopy CompChem.04.07 Unpaired Electrons_ Restricted Open-shell vs Unrestricted Calculations Molecular Properties（4-8） CompChem.04.08 Molecular Properties Density Functional Theory（5-1~5-8） CompChem.05.01 Density Functional Theory_ Fundamentals CompChem.05.02 Density Functional Theory_ Early Approximations CompChem.05.02erratum Density Functional Theory_ Early Approximations CompChem.05.03 Density Functional Theory_ Hohenberg-Kohn Theorems CompChem.05.04 Kohn-Sham Density Functional Theory CompChem.05.05 Density Functional Theory_ Local Density Approximation CompChem.05.06 Density Functional Theory_ Generalized Gradient Approximation CompChem.05.07 Density Functional Theory_ Adiabatic Connection and Hybrid Functionals CompChem.05.08 Density Functional Theory_ Performance and Scope Condensed Phases (Solvation)（6-1~6-7） CompChem.06.01 Solvation Models_ Chemical Phenomena CompChem.06.02 Solvation Models_ Explicit Solvent CompChem.06.03 Solvation Models_ Free Energy Perturbation CompChem.06.04 Solvation Models_ Continuum (Implicit) Solvent Electrostatics CompChem.06.05 Solvation Models_ Continuum (Implicit) Solvent Non-electrostatics CompChem.06.06 Solvation Models_ Phase-Phase Partitioning CompChem.06.07 Solvation Models_ Hybrid Explicit_Implicit Solvent QM/MM Models（7-1~7-3） CompChem.07.01 Quantum Mechanical_Molecular Mechanical (QM_MM) Models Part I CompChem.07.02 Quantum Mechanical_Molecular Mechanical (QM_MM) Models Part II CompChem.07.03 Quantum Mechanical_Molecular Mechanical (QM_MM) Models Part III Excited Electronic States（7-4~7-7） CompChem.07.04 Excited Electronic States_ Configuration Interaction CompChem.07.05 Excited Electronic States_ Perturbation and Time-Dependent Density Functional Theory CompChem.07.06 Excited Electronic States_ Conical Intersections and Dynamics CompChem.07.07 Excited Electronic States_ Solvatochromism Kinetics/Dynamics（7-8~7-10） CompChem.07.08 Kinetics and Dynamics_ Transition-state Theory CompChem.07.09 Kinetics and Dynamics_ Kinetic Isotope Effects CompChem.07.10 Kinetics and Dynamics_ Tunneling, VTST, and Marcus Theory  内容展示：   