13. The Restricted Coupled Cluster Module

• 13.1. The linearized coupled cluster module
  • 13.1.1. Supported features
  • 13.1.2. Quick Guide: RLCC
    • 13.1.2.1. RHF reference function
    • 13.1.2.2. RpCCD reference function
    • 13.1.2.3. Defining a frozen core
    • 13.1.2.4. Restart options
  • 13.1.3. RLCC on top of RHF
    • 13.1.3.1. RLCCD calculations
    • 13.1.3.2. RLCCSD (CEPA(0)) calculations
    • 13.1.3.3. Summary of keyword arguments
  • 13.1.4. RLCC on top of pCCD
    • 13.1.4.1. RpCCD-LCCD calculations
    • 13.1.4.2. RpCCD-LCCSD calculations
  • 13.1.5. Troubleshooting in LCC calculations
  • 13.1.6. \(\Lambda\)-equations
  • 13.1.7. Example Python scripts
    • 13.1.7.1. RLCC calculation on the water molecule
    • 13.1.7.2. RLCC calculation on the water molecule using a frozen core
    • 13.1.7.3. pCCD-LCC calculation on the water molecule
    • 13.1.7.4. pCCD-LCC calculation on the water molecule using a frozen core
• 13.2. The restricted coupled-cluster module
  • 13.2.1. Quick Guide: RCC
    • 13.2.1.1. RHF reference function
    • 13.2.1.2. ROOpCCD reference function
    • 13.2.1.3. Defining a frozen core
    • 13.2.1.4. Restart options
    • 13.2.1.5. Summary of keyword arguments
    • 13.2.1.6. RCCD and RCCSD calculation on the water molecule
    • 13.2.1.7. RCCD and RCCSD calculation on the water molecule using a frozen core
    • 13.2.1.8. RCCSD calculation using data from file as an initial guess for amplitudes
• 13.3. The restricted frozen-pair coupled-cluster module
  • 13.3.1. Quick Guide: RfpCCD and RfpCCSD
    • 13.3.1.1. ROOpCCD reference function
    • 13.3.1.2. Defining a frozen core
    • 13.3.1.3. Restart options
    • 13.3.1.4. Summary of keyword arguments
    • 13.3.1.5. RfpCCD and RfpCCSD calculation on the water molecule
• 13.4. The restricted tailored coupled-cluster module
  • 13.4.1. Quick Guide: RtCC
    • 13.4.1.1. \(e^{T_{CAS}}\) reference function in the canonical RHF orbital basis
    • 13.4.1.2. \(e^{T_{CAS}}\) reference function in ROOpCCD orbital basis
    • 13.4.1.3. Summary of keyword arguments
    • 13.4.1.4. RtCCSD calculation on the carbon nitride cation