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 Dice–Molcas interface for HCI calculations
• 2.5. Installation of Molcas for Stochastic-CASSCF calculations
  • 2.5.1. Uncoupled Form
  • 2.5.2. Embedded form
• 2.6. Maintaining the package
  • 2.6.1. Tailoring
  • 2.6.2. Applying patches