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Molcas Manual (version v22.06-68-gf3046b41d)
5. Advanced Examples and Annexes
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5. Advanced Examples and Annexes¶

  • 5.1. Examples
    • 5.1.1. Computing high symmetry molecules
    • 5.1.2. Geometry optimizations and Hessians
    • 5.1.3. Computing a reaction path
    • 5.1.4. High quality wave functions at optimized structures
    • 5.1.5. Excited states
    • 5.1.6. Solvent models
    • 5.1.7. Computing relativistic effects in molecules
  • 5.2. Annexes
    • 5.2.1. Extra information about basis sets and integrals
    • 5.2.2. Core and Embedding Potentials within the SEWARD Program

Table of Contents

  • 1. Introduction
  • 2. Installation Guide
  • 3. Short Guide to Molcas
  • 4. User’s Guide
  • 5. Advanced Examples and Annexes
    • 5.1. Examples
    • 5.2. Annexes

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