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Collect. Czech. Chem. Commun. 2003, 68, 340-356
https://doi.org/10.1135/cccc20030340

Towards Universal R12 Consistent Basis Sets

Jozef Nogaa,b,* and Pierre Valironb

a Institute of Inorganic Chemistry, Slovak Academy of Sciences, Dúbravská cesta 9, SK-84236 Bratislava, Slovakia
b Laboratoire d'Astrophysique, UMR 5571 CNRS, Université Joseph Fourier, BP 53, F-38041 Grenoble Cedex 9, France

Crossref Cited-by Linking

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  • Noga Jozef: Introducing explicitly correlated coupled cluster approaches into the world of astrophysics. EPJ Web of Conferences 2012, 34, 02001. <https://doi.org/10.1051/epjconf/20123402001>
  • Kedžuch Stanislav, Demel Ondřej, Pittner Jiří, Ten-no Seiichiro, Noga Jozef: Multireference F12 coupled cluster theory: The Brillouin-Wigner approach with single and double excitations. Chemical Physics Letters 2011, 511, 418. <https://doi.org/10.1016/j.cplett.2011.06.023>
  • Kahn Kalju, Kirtman Bernard, Hagen Alexander, Noga Jozef: Communication: Convergence of anharmonic infrared intensities of hydrogen fluoride in traditional and explicitly correlated coupled cluster calculations. The Journal of Chemical Physics 2011, 135. <https://doi.org/10.1063/1.3647566>
  • Kahn Kalju, Kirtman Bernard, Noga Jozef, Ten-no Seiichiro: Anharmonic vibrational analysis of water with traditional and explicitly correlated coupled cluster methods. The Journal of Chemical Physics 2010, 133. <https://doi.org/10.1063/1.3464837>
  • Czakó Gábor, Nagy Balázs, Tasi Gyula, Somogyi Árpád, Šimunek Ján, Noga Jozef, Braams Bastiaan J., Bowman Joel M., Császár; Attila G.: Proton affinity and enthalpy of formation of formaldehyde. Int J of Quantum Chemistry 2009, 109, 2393. <https://doi.org/10.1002/qua.22009>
  • Kahn Kalju, Kahn Iiris: Improved efficiency of focal point conformational analysis with truncated correlation consistent basis sets. J Comput Chem 2008, 29, 900. <https://doi.org/10.1002/jcc.20848>
  • Gheisari R., Avazpour A.: Nuclear fusion rate for ddμ muonic molecule. Int J of Quantum Chemistry 2008, 108, 378. <https://doi.org/10.1002/qua.21530>
  • Peterson Kirk A., Adler Thomas B., Werner Hans-Joachim: Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar. The Journal of Chemical Physics 2008, 128. <https://doi.org/10.1063/1.2831537>
  • Noga Jozef, Kedžuch Stanislav, Šimunek Ján, Ten-no Seiichiro: Explicitly correlated coupled cluster F12 theory with single and double excitations. The Journal of Chemical Physics 2008, 128. <https://doi.org/10.1063/1.2907741>
  • Valiron Pierre, Wernli Michael, Faure Alexandre, Wiesenfeld Laurent, Rist Claire, Kedžuch Stanislav, Noga Jozef: R12-calibrated H2O–H2 interaction: Full dimensional and vibrationally averaged potential energy surfaces. The Journal of Chemical Physics 2008, 129. <https://doi.org/10.1063/1.2988314>
  • Noga Jozef, Kedžuch Stanislav, Šimunek Ján: Second order explicitly correlated R12 theory revisited: A second quantization framework for treatment of the operators’ partitionings. The Journal of Chemical Physics 2007, 127. <https://doi.org/10.1063/1.2751163>
  • Wernli M., Valiron P., Faure A., Wiesenfeld L., Jankowski P., Szalewicz K.: Improved low-temperature rate constants for rotational excitation of CO by H$_\mathsf{2}$. A&A 2006, 446, 367. <https://doi.org/10.1051/0004-6361:20053919>
  • Noga Jozef, Kállay Mihály, Valiron Pierre: On the role of high excitations in the intermolecular potential of H2–CO. Mole Phys 2006, 104, 2337. <https://doi.org/10.1080/00268970600659537>
  • Klopper Wim, Manby Frederick R., Ten-No Seiichiro, Valeev Edward F.: R12 methods in explicitly correlated molecular electronic structure theory. Int Rev Phys Chem 2006, 25, 427. <https://doi.org/10.1080/01442350600799921>
  • Medveď Miroslav, Noga Jozef, Jacquemin Denis, Perpète Eric A.: Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects. Int J of Quantum Chemistry 2005, 102, 209. <https://doi.org/10.1002/qua.20373>
  • Kedžuch Stanislav, Milko Matúš, Noga Jozef: Alternative formulation of the matrix elements in MP2‐R12 theory. Int J of Quantum Chemistry 2005, 105, 929. <https://doi.org/10.1002/qua.20744>
  • Faure Alexandre, Valiron Pierre, Wernli Michael, Wiesenfeld Laurent, Rist Claire, Noga Josef, Tennyson Jonathan: A full nine-dimensional potential-energy surface for hydrogen molecule-water collisions. The Journal of Chemical Physics 2005, 122. <https://doi.org/10.1063/1.1935515>
  • Kedžuch Stanislav, Noga * Jozef, Valiron Pierre: Universal R12 suited basis sets for atoms from lithium to fluorine. Mole Phys 2005, 103, 999. <https://doi.org/10.1080/00268970412331332952>
  • Medveď Miroslav, Černušák Ivan, Kedžuch Stanislav, Noga Jozef: Electric Properties of Cyanoborane Isomers. Collect. Czech. Chem. Commun. 2005, 70, 1055. <https://doi.org/10.1135/cccc20051055>
  • Rajamäki † Timo, Noga Jozef, Valiron Pierre, Halonen * Lauri: Inversion levels of H3O+ as a probe for the basis set convergence in traditional and explicitly correlated coupled-cluster calculations. Mole Phys 2004, 102, 2259. <https://doi.org/10.1080/00268970412331287197>
  • Rajamäki † Timo, Kállay Mihály, Noga Jozef, Valiron Pierre, Halonen * Lauri: High excitations in coupled-cluster series: vibrational energy levels of ammonia. Mole Phys 2004, 102, 2297. <https://doi.org/10.1080/00268970412331292759>
  • Reinisch Gilbert: Nonlinear quantization of a degenerate charged Bose gas in an external Coulomb trap. Phys. Rev. A 2004, 70. <https://doi.org/10.1103/PhysRevA.70.033613>