17. The Restricted Ionization Potential Coupled Cluster Module

• 17.1. Quick Guide
  • 17.1.1. Supported features
  • 17.1.2. How to: RIP
    • 17.1.2.1. RHF reference function
    • 17.1.2.2. RpCCD reference function
  • 17.1.3. Single IP CC flavors
    • 17.1.3.1. IP-CCD/IP-CCSD/IP-LCCD/IP-LCCSD: Doublet and quartet states
    • 17.1.3.2. IP-pCCD: Doublet and quartet states
    • 17.1.3.3. IP-fpCCD/IP-fpCCSD/IP-fpLCCD/IP-fpLCCSD: Doublet and quartet states
  • 17.1.4. Double IP CC flavors
    • 17.1.4.1. DIP-CCD/DIP-CCSD/DIP-LCCD/DIP-LCCSD: Singlet, triplet, and quintet states
    • 17.1.4.2. DIP-pCCD: Singlet, triplet, and quintet states
    • 17.1.4.3. DIP-fpCCD/DIP-fpCCSD/DIP-fpLCCD/DIP-fpLCCSD: Singlet, triplet, and quintet states
  • 17.1.5. Defining a frozen core
  • 17.1.6. Restart options
• 17.2. The IP module with various CC reference functions
  • 17.2.1. Summary of keyword arguments
  • 17.2.2. Trouble Shooting
• 17.3. Example Python scripts
  • 17.3.1. IP-pCCD calculations on the NO molecule for 1 and 3 unpaired electrons
  • 17.3.2. DIP-pCCD calculations on the \(\textrm{O}_2\) molecule for 0 and 2 unpaired electrons
  • 17.3.3. IP-CCSD calculations on the NO molecule for 1 unpaired electron
  • 17.3.4. IP-fpCCSD calculations on the NO molecule for 1 unpaired electron
  • 17.3.5. DIP-CCSD calculations on the \(\textrm{O}_2\) molecule for 0 unpaired electrons
  • 17.3.6. DIP-fpCCSD calculations on the \(\textrm{O}_2\) molecule for 0 unpaired electrons