18. The Restricted Electron Attachment Coupled Cluster Module

• 18.1. Quick Guide
  • 18.1.1. Supported features
  • 18.1.2. How to: REA
    • 18.1.2.1. RHF reference function
    • 18.1.2.2. RpCCD reference function
    • 18.1.2.3. Defining a frozen core
    • 18.1.2.4. Restart options
• 18.2. The EA module with various CC reference functions
  • 18.2.1. Summary of keyword arguments
• 18.3. Example Python scripts
  • 18.3.1. EA-pCCD calculations on the molecular oxygen for 1 and 3 unpaired electrons
  • 18.3.2. DEA-pCCD calculations on the molecular oxygen for 0 and 2 unpaired electrons
  • 18.3.3. EA-CCSD calculations on the NO molecule and one unpaired electron
  • 18.3.4. EA-LCCD calculations on the NO molecule and one unpaired electron
  • 18.3.5. EA-fpCCSD calculation on the NO molecule and one unpaired electron
  • 18.3.6. EA-fpLCCSD calculation on the NO molecule and one unpaired electron
  • 18.3.7. Cholesky-decomposed EA examples