Discussion Overview
The discussion centers on the dissociation energy of the NO molecule, specifically seeking benchmarks for post-Hartree-Fock calculations and equilibrium energy values using the cc-pVTZ basis set. Participants share their computational experiences and results related to geometry optimization and energy calculations.
Discussion Character
- Technical explanation
- Mathematical reasoning
- Debate/contested
Main Points Raised
- One participant requests benchmarks for the dissociation energy of the NO molecule, specifically looking for results using the cc-pVTZ basis set.
- Another participant shares their geometry optimization results at the CCSD(T)/cc-pVTZ level, providing a final energy value.
- Questions arise about the speed and efficiency of the calculation, with a participant noting that CCSD(T) is fast for small systems like NO but scales poorly for larger systems.
- Participants discuss the performance of different computational programs, highlighting that some may handle certain basis sets better than others.
- There is an inquiry into the efficiency of CCSDT compared to CCSD(T), with a reference to benchmarks that may use modified basis sets, noting discrepancies in energy results.
Areas of Agreement / Disagreement
Participants express varying opinions on the efficiency and performance of different computational methods and programs, indicating that no consensus exists on the best approach or the accuracy of the results presented.
Contextual Notes
Some participants mention the limitations of specific computational methods and the dependence on the choice of basis sets, which may affect the results. There is also an acknowledgment of the variability in performance across different computational programs.