Lecturesandlabs1. Lectures and computer labs1. In class, laptops, 20-30 min in classes2.Course materials will beposted on百度网盘、U盘3.Questions1. In class: raise your hand;2. After class: chaowu@xjtu.edu.cn (preferred) QQ:140180893.Office hourby appointment曲江校区西二楼A1044. Rules & grades:1. Attendance (20%, missing >3 sessions, grade = 0 point)2. Project (80%; related to your group's research; a reportin English is required; computational results, includinglog files)2
2 Lectures and labs 1. Lectures and computer labs 1. In class, laptops, 20-30 min in classes 2. Course materials will be posted on 百度网盘、U盘 3. Questions 1. In class: raise your hand; 2. After class: chaowu@xjtu.edu.cn (preferred) QQ: 14018089 3. Office hour by appointment 曲江校区西二楼A104 4. Rules & grades: 1. Attendance (20%, missing >3 sessions, grade = 0 point), 2. Project (80%; related to your group’s research; a report in English is required; computational results, including log files)
SyllabusWeek 1-2Courseoverview;introducing Gaussian&GaussviewWeek 3-4ReviewQM; singlepoint energycalculationWeek5-6Hatom, Hartree-Fock method; orbitalanalysisWeek 7-8Variousapproximations(BOA,LCAO,Semi-empiricalmethods,basisset);related calculationsWeek9-10Potentialenergysurface/scan,geometryoptimization (transitionstate),vibrationWeek11-12Modelchemistry,thermochemistry,scFconvergency;oneelectronproperties,electron correlation, densityfunctionaltheoryWeek13-14Solvation,excitedstatesWeek15-163Comprehensiveexamples,selectedtopics,review
Syllabus 3 Week 1-2 Course overview; introducing Gaussian & Gaussview Week 3-4 Review QM; single point energy calculation Week 5-6 H atom, Hartree-Fock method; orbital analysis Week 7-8 Various approximations (BOA, LCAO, Semi-empirical methods, basis set); related calculations Week 9-10 Potential energy surface/scan, geometry optimization (transition state), vibration Week 11-12 Model chemistry, thermochemistry, SCF convergency; one electron properties, electron correlation, density functional theory Week 13-14 Solvation, excited states Week 15-16 Comprehensive examples, selected topics, review
Abouttextbooks1. James B. Foresman, Aleen Frisch. ExploringChemistry with Electronic Structure MethodsWallingford, USA: Gaussian, 2015中文版：探索化学的奥秘：电子结构方法2. Frank Jensen. Introduction to ComputationalChemistry. West Sussex, UK: Wiley, 2017
About textbooks 4 1. James B. Foresman, Aleen Frisch. Exploring Chemistry with Electronic Structure Methods. Wallingford, USA: Gaussian, 2015. 中文版：探索化学的奥秘：电子结构方法 2. Frank Jensen. Introduction to Computational Chemistry. West Sussex, UK: Wiley, 2017
Prerequisites1.Undergrad Pchem/Structural chemistry or theequivalent;2. Introduction to Quantum Chemistry, desirablebut not required;3.Minimum math to present the modelingmethods and underlying theory;4.Familiarity with Windows is desirable5
Prerequisites 5 1.Undergrad Pchem/Structural chemistry or the equivalent; 2. Introduction to Quantum Chemistry, desirable but not required; 3.Minimum math to present the modeling methods and underlying theory; 4. Familiarity with Windows is desirable
Coursegoals1. Understand the capabilities, limitations, and reliabilityof various molecular modeling methods (esp. electronicstructure calculations);. Provide somebackground onthetheoretical andcomputational methods used in molecular modeling2. Provide hands-on experience with basic molecularmodeling techniques;· Gaussian 16 and Gaussview 63. Grasp general strategy for conducting computationalchemistry research6
Course goals 6 1. Understand the capabilities, limitations, and reliability of various molecular modeling methods (esp. electronic structure calculations); • Provide some background on the theoretical and computational methods used in molecular modeling 2. Provide hands-on experience with basic molecular modeling techniques; • Gaussian 16 and Gaussview 6 3. Grasp general strategy for conducting computational chemistry research