Assessing the Accuracy of New Geminal-Based Approaches Conference Paper uri icon

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abstract

  • We present a systematic theoretical study on the dissociation of diatomic molecules and their spectroscopic constants using our recently presented geminal-based wave function ansätze. Specifically, the performance of the antisymmetric product of rank two geminals (APr2G), the antisymmetric product of 1-reference-orbital geminals (AP1roG) and its orbital-optimized variant (OO-AP1roG) are assessed against standard quantum chemistry methods. Our study indicates that these new geminal-based approaches provide a cheap, robust, and accurate alternative for the description of bond-breaking processes in closed-shell systems requiring only mean-field-like computational cost. In particular, the spectroscopic constants obtained from OO-AP1roG are in very good agreement with reference theoretical and experimental data.

authors

  • Tecmer, Paweł
  • Boguslawski, Katharina
  • Johnson, Paul A
  • Limacher, Peter A
  • Chan, Matthew
  • Verstraelen, Toon
  • Ayers, Paul

publication date

  • October 2, 2014