Contents

• Introduction
  • Overview
  • Obtaining and Installing PSI3
  • Supported Architectures
  • Capabilities
  • Technical Support
  
  
• A PSI3 Tutorial
  • Before Getting Started: A Warning about Scratch Files
  • Basic Input File Structure
  • Running a basic SCF calculation
  • Geometry Optimization and Vibrational Frequency Analysis
  • More Advanced Input Options
  
  
• PSI3 Input Files
  • Syntax
  • Specifying the Type of Computation
  • Geometry Specification
  • Molecular Symmetry
  • Specifying Scratch Disk Usage in PSI3
  • The .psirc File
  • Specifying Basis Sets
  • Specification of Ghost Atoms
  
  
• Theoretical Methods Available in PSI3
  • Hartree-Fock Self-Consistent-Field
  • Second-order Møller-Plesset Theory: MP2 and MP2-R12 methods
  • Coupled Cluster Methods
  • Configuration Interaction
  • Complete-Active-Space Self-Consistent-Field (CASSCF)
  
  
• Geometry Optimization
• Vibrational Frequency Computations
• Evaluation of one-electron properties
  • Basic Keywords
  • Evaluation of properties on rectalinear grids
  • Grid specification mini-tutorial
  • Plotting grid data
  • Visualizing Molecular Obitals with gOpenMol
  
  
• PSI3 Driver
  • Environment Variables
  • Command-Line Options
  • Input Format
  • Loop Control
  
  
• Additional Documentation
• PSI3 Reference
• Bibliography