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Updated: Aug 7, 2026

The Generation of Higher-order Laguerre-Gauss Optical Beams for High-precision Interferometry
Published on: August 12, 2013
Application of Gaussian-type geminals in local second-order Møller-Plesset perturbation theory
Robert Polly1, Hans-Joachim Werner, Pål Dahle
1Institut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany.
Abstract:
In this work Gaussian-type Geminals (GTGs) are applied in local second-order Moller-Plesset perturbation theory to improve the basis set convergence. Our implementation is based on the weak orthogonality functional of Szalewicz et al., [Chem. Phys. Lett. 91, 169 (1982); J. Chem. Phys. 78, 1420 (1983)] and a newly developed program for calculating the necessary many-electron integrals. The local approximations together with GTGs in the treatment of the correlation energy are introduced and tested. First results for correlation energies of H(2)O, CH(4), CO, C(2)H(2), C(2)H(4), H(2)CO, and N(2)H(4) as well as some reaction and activation energies are presented. More than 97% of the valence-shell correlation energy is recovered using aug-cc-pVDZ basis sets and six GTGs per electron pair. The results are compared with conventional calculations using correlation-consistent basis sets as well as with MP2-R12 results.
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