1131_計算化學_338405
報名期間：從 即日起 到 無限期
上課期間：從 即日起 到 無限期
LINE分享功能只支援行動裝置
課程介紹
課程資源
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syllabus
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Introduction
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[錄]Introduction to Chemical Bond-Covalent bond 1002
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[錄] Introduction to Chemical bonding Types 1002
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[錄] Introduction to Chemical bonding-polar covalent bond 1002
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Chapter 2 Review Chemical Bond
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[錄] Review Chemical_Bond-VSEPR(I) 1009
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[錄] Review Chemical_Bond-VSEPR(II) 1009
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[錄] Review Chemical_Bond-MO 1009
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Introduction to Molecular Mechanics
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MM-1
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MM-2
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[錄] Introduction Molecular Mechanics (I) 1016
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[錄] Introduction Molecular Mechanics (II) 1016
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[錄] Introduction Molecular Mechanics (III) 1016
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Energy Min.-PES
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[錄] Potential Energy Surface -PES 1023
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[錄] Structure Building-Avogadro 1023
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[錄] DFT calc. -ORCA program-introduction 1023
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H-atom
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Introduction to Quantum Mech.
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Vib-IR
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[錄]Vibrational frq-IR 11061547
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[錄] Vibrational Frequency calculation 1106
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many-electron-system
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[錄]Many Electron Systerm - Slater Determinant 11131648
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Many-electron system : H2 molecule
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[錄] ManyElectron-Review 1113
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[錄]ManyElectron-SlaterDeterminant 1113
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[錄] ManyElectron-SpinOrbit 1113
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[錄] ManyElectron-MO-SCO 1120
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[錄] Example-bpy_calc 1120
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[錄] HartreeFock-exchange integral 1120
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[錄] MO-basis_set-ORCA_calc 1127
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[錄] DFT_CloseShell 1211
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[錄] DFT_OpenShell 1211
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[錄] DFT_ExchangeFunctionalEffect 1211
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[錄]Exchange functional effect on openshell system 12181527
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[錄]Tunning HF hybrid exchange functional 12181657
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[錄] TD-DFT_part (I) 1225
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[錄]TD-DFT_part (II) 1225
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[錄]TD-DFT calc. close shell 12251531
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Co(tpy)2I2 structure RT
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Final Report
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[錄]Special case -1 01081537
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[錄] DFT special case_part (I) 20250108
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[錄] DFT special case_part (II) 20250108
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Orca_draw_MO input file
教師 / 許益瑞
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