SUMMARY
The forum discussion centers on the dissociation energy of the NO molecule, specifically seeking benchmarks for post-Hartree-Fock calculations using the cc-pVTZ basis set. A user reports performing a geometry optimization using Q-Chem at the CCSD(T)/cc-pVTZ level, yielding a final energy of -129.70273042654063. The conversation highlights the efficiency of CCSD(T) for small systems like NO, noting that calculations can be completed in seconds on a single core. Additionally, it emphasizes the importance of selecting appropriate computational programs, such as Molpro and CFour, for coupled cluster calculations.
PREREQUISITES
- Understanding of post-Hartree-Fock methods, specifically CCSD(T) and CCSDT
- Familiarity with the cc-pVTZ basis set in quantum chemistry
- Knowledge of computational chemistry software, particularly Q-Chem, Molpro, and CFour
- Basic principles of geometry optimization in molecular calculations
NEXT STEPS
- Research the performance differences between CCSD(T) and CCSDT calculations
- Explore the capabilities of Q-Chem for various basis sets and methods
- Investigate the impact of basis set choice on computational efficiency and accuracy
- Learn about the geometry optimization techniques in computational chemistry
USEFUL FOR
Computational chemists, quantum chemists, and researchers focused on molecular energy calculations and optimization techniques in quantum chemistry.