Molecules

From QMC

• H₂ (all-electron DMC)
• H₂ + C₃₅Be
• H₂ + C₃₅B
• 6 H₂ + C₅₄B₆
• HF
  • monomer and dimer (DMC)
  • chains (DMC)
• H₂0
  • ground state energy (all-electron DMC)
  • dissociation energy and dipole moment (all-electron and pseudopotential VMC and DMC)
• (H₂0)₂
  • dissociation energy (all-electron DMC)
  • dissociation energy and dipole moment (all-electron and pseudopotential DMC)
• (H₂O)₂ - (H₂O)₂₀(all-electron DMC)
• H₂O + CO (DMC)
• He₂ - He₇ (all-electron VMC)
• LiH
  • ground state
    • (all-electron DMC)
    • (all-electron VMC and DMC)
  • relativistic correction (all-electron DMC)
  • spectroscopic data (all-electron and pseudopotential VMC and DMC)
• Li₂[1][2] (all-electron DMC)
• Li₄ - Li₆₄ (all-electron DMC)
• BH (all-electron VMC and DMC)
• CH (all-electron VMC and DMC)
• CH₅⁺
  • potential surface and zero-point E (DMC)
  • spectrum (DMC)
• C₂ (pseudopotential LRDMC) (pseudopotential VMC and DMC)
• C₆H₆ (pseudopotential LRDMC)
• (C₆H₆)₂ (pseudopotential LRDMC)
• N₂ (pseudopotential VMC and DMC)
• NH (all-electron VMC and DMC)
• NH₂CH₂COOH (Gricine Trimer VMC with FMO)
• OH (all-electron VMC and DMC)
• O₄ (all-electron DMC)
• FH (all-electron VMC and DMC)
• Ne₂ - Ne₇ (all-electron VMC)
• Si₂ (pseudopotential VMC and DMC)
• Si₁₃ - Si₁₉ (psuedopotential DMC)
• Ar₂ - Ar₇ (all-electron VMC)
• ScO (pseudopotential DMC and RMC)
• Sc₂ (all-electron DMC)
• TiO (pseudopotential DMC and RMC)
• VO (pseudopotential DMC and RMC)
• CrO (pseudopotential DMC and RMC)
• MnO (pseudopotential DMC and RMC)
• CuH
  • spectroscopic constants (all-electron DMC)
  • dissociation energy and dipole moment (all-electron and pseudopotential VMC?)