14. The Restricted Equation of Motion Coupled Cluster Module

• 14.1. Quick Guide
  • 14.1.1. Supported features
  • 14.1.2. How to: REOM
    • 14.1.2.1. CCS reference function
    • 14.1.2.2. RpCCD reference function
    • 14.1.2.3. LCC reference function
    • 14.1.2.4. pCCD-LCC reference function
    • 14.1.2.5. Defining a frozen core
    • 14.1.2.6. Restart options
• 14.2. The EOM module with various CC reference functions
  • 14.2.1. Exact diagonalization
  • 14.2.2. Summary of keyword arguments
• 14.3. Example Python scripts
  • 14.3.1. EOM-pCCD and EOM-pCCD+S calculations on the water molecule
  • 14.3.2. EOM-CCS and EOM-pCCD-CCS calculations on the water molecule
  • 14.3.3. EOM-LCCD and EOM-LCCSD calculations on the water molecule
  • 14.3.4. EOM-pCCD-LCCD and EOM-pCCD-LCCSD calculations on the water molecule
  • 14.3.5. EOM-pCCD and EOM-pCCD+S calculations on the water molecule using a frozen core