AMES: program (external)

Potential energy and dipole moment surfaces from the AMES group

• ftp://ftp.aip.org/epaps/journ_chem_phys/E-JCPSA6-136-028213
  Isotopic-independent PES, 'Ames-1', determined by refinement of ab initio PES, 'Ames-0', with selected, experimentally determined rovibrational energy levels. The authors start with the CCSD(T) method, use extrapolation to the one-particle basis set limit, and include corrections for scalar relativity and higher-order electron correlation (for the latter, using the ACPF method). Fortran 90 codes of Ames-1 PES with testing program included The supplementary also includes Ames-296K IR linelist for 12C16O2, with cutoff 1E-30 cm/molecule based on Ames-1 PES and the DMS, J=0-125 calculations.

References

1. Huang, X., Schwenke, D. W., Tashkun, S. A., Lee, T. J., "An isotopic-independent highly accurate potential energy surface for CO₂ isotopologues and an initial ¹²C¹⁶O₂ infrared line list", J. Chem. Phys. 136, 124311 (2012). [link to article][12HuScTa.CO2]