17. The Restricted Electron Attachment Coupled Cluster Module

• 17.1. Quick Guide
  • 17.1.1. Supported features
  • 17.1.2. How to: REA
    • 17.1.2.1. RHF reference function
    • 17.1.2.2. RpCCD reference function
    • 17.1.2.3. Defining a frozen core
    • 17.1.2.4. Restart options
• 17.2. The EA module with various CC reference functions
  • 17.2.1. Summary of keyword arguments
• 17.3. Example Python scripts
  • 17.3.1. EA-pCCD calculations on the \(\textrm{O}_2\) molecule for 1 and 3 unpaired electrons
  • 17.3.2. DEA-pCCD calculations on the \(\textrm{O}_2\) molecule for 0 and 2 unpaired electrons
  • 17.3.3. EA-CCSD calculations on the NO molecule and one unpaired electron
  • 17.3.4. EA-LCCD calculations on the NO molecule and one unpaired electron
  • 17.3.5. EA-fpCCSD calculation on the NO molecule and one unpaired electron
  • 17.3.6. EA-fpLCCSD calculation on the NO molecule and one unpaired electron
  • 17.3.7. Cholesky-decomposed EA examples