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Molcas Manual (version v19.11-53-g49ca35c2)
2. Installation Guide
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2. Installation Guide¶

  • 2.1. Installation
    • 2.1.1. Prerequisites
    • 2.1.2. Configuring Molcas
    • 2.1.3. Building Molcas
    • 2.1.4. GUI and documentation
  • 2.2. Parallel Installation
    • 2.2.1. Supported MPI implementations
    • 2.2.2. Using an external Global Arrays installation (optional step)
    • 2.2.3. General overview of the procedure with the configure script (alternative 1)
    • 2.2.4. General overview of the procedure with cmake (alternative 2)
    • 2.2.5. Running Molcas in parallel
  • 2.3. Installation of CheMPS2–Molcas interface for DMRG calculations
  • 2.4. Installation of Molcas for Stochastic-CASSCF calculations
    • 2.4.1. Uncoupled Form
    • 2.4.2. Embedded form
  • 2.5. Maintaining the package
    • 2.5.1. Tailoring
    • 2.5.2. Applying patches

Table of Contents

  • 1. Introduction
  • 2. Installation Guide
    • 2.1. Installation
    • 2.2. Parallel Installation
    • 2.3. Installation of CheMPS2–Molcas interface for DMRG calculations
    • 2.4. Installation of Molcas for Stochastic-CASSCF calculations
    • 2.5. Maintaining the package
  • 3. Short Guide to Molcas
  • 4. User’s Guide
  • 5. Advanced Examples and Annexes

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