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A PSI4 Tutorial¶

  • Psithon Tutorial: Using PSI4 as an Executable
    • Basic Input File Structure
    • Sample Input Files
    • Running a Basic Hartree–Fock Calculation
    • Geometry Optimization and Vibrational Frequency Analysis
    • Analysis of Intermolecular Interactions
    • Potential Surface Scans and Counterpoise Correction Made Easy with Psithon
  • PsiAPI Tutorial: Using Psi4 as a Python Module
    • I. Basic Input Structure
    • II. Running a Basic Hartree-Fock Calculation
    • III. Geometry Optimization and Vibrational Frequency Analysis
    • IV. Analysis of Intermolecular Interactions
    • V. Potential Surface Scans and Counterpoise Correction Made Easy

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Navigation

  • Index
  • modules    
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  •  · 
  • 1.10a1.dev80
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  • PSI4
  • A PSI4 Tutorial
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