Download P.E.S. oxygen dimer

Relevant Bibliography


  1. "Global ab initio potential energy surfaces for the O2(X 3Σ-g)- O2(X 3Σ-g) interaction", Bartolomei M., Carmona-Novillo E., Hernández M.I., Campos-Martínez J., Hernández-Lamoneda R.; Journal of Chemical Physics, 133 , 124311 (2010).

  2. "The intermolecular potentials of the O2-O2 dimer: A detailed ab initio study of the energy splittings for the three lowest multiplet states", Bartolomei M, Hernández M.I., Campos-Martínez J., Carmona-Novillo E., Hernández-Lamoneda R; Physical Chemistry Chemical Physics, 10 , 5374-5380 (2008)

  3. "Long range interaction for dimers of atmospheric interest: dispersion, induction and electrostatic contributions for O2-O2, N2-N2 and O2-N2", Bartolomei M., Carmona-Novillo E., Hernández M. I., Campos-Martínez J., Hernández-Lamoneda R; Journal of Computational Chemistry 32 , 279-290 (2011). DOI: 10.1002/jcc.21619

  4. "Accurate ab initio intermolecular potential energy surface for the quintet state of the O2(X 3Σ-g)- O2(X 3Σ-g) dimer", M. Bartolomei, E. Carmona-Novillo, Marta I. Hernández, J. Campos-Martínez, R.Hernández-Lamoneda, Journal of Chemical Physics, 128, 214304-1:214304-10 (2008).


  5. The code to download, is offered as it is, for research or teaching purposes, without any warranty. The two versions that can be downloaded, are based on a CCSD(T) calculation for the quintet state and a splitting-difference method within the CAS-PT2 or MRCI approaches, for the singlet and triplet states as indicated in Ref. [1,2]. To download routines, 1) click on the appropriate version, 2) accept download conditions, and 3) write down your e-mail. The code consist of a small main program that allows us to compute the potential energies for several values of R, and/or angles together with the subroutines themselves that could be added to other codes.


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