Non-Abelian point group symmetry in direct second-order many-body perturbation theory calculations of NMR chemical shifts

Journal of Chemical Physics

Volumn 108, Issue 20, 1998, Pages 8295-8301

  Kollwitz, Markus ^a   Häser, Marco ^a   Gauss, Jürgen ^b  

^a UNIVERSITY OF KARLSRUHE   (Germany)

^b JOHANNES GUTENBERG UNIVERSITY   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

CORRELATION METHODS; INTEGRAL EQUATIONS; MATHEMATICAL TRANSFORMATIONS; MOLECULAR STRUCTURE; MOLECULES; PARALLEL ALGORITHMS; PERTURBATION TECHNIQUES;

DIRECT SECOND ORDER MANY BODY PERTURBATION THEORY; ELECTRON CORRELATION EFFECTS; GAUGE INCLUDING ATOMIC ORBITALS; MOLECULAR POINT GROUP SYMMETRY; TWO ELECTRON INTEGRALS;

NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

EID: 0032072508     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476258     Document Type: Article

References (31)

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15. M. Kollwitz, Ph.D. thesis, University of Karlsruhe, Germany, 1997.
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20. 13C chemical shifts.
21. A. Schäfer, H. Horn, and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992); the basis sets are available via anonymous ftp from the server: ftp.chemie.unikarlsruhe.de, Login-ID: anonymoous, Directory: /pub/basis
22. 6 are 108.5 (GIAO-SCF/DZP/DZ), 101.6 (GIAO-SCF/TZP/DZ and GIAO-SCF/TZP). 106.2 (GIAO-MBPT(2)/DZP/DZ). and 97.8 (GIAO-MBPT(2)/TZP/DZ and GIAO-MBPT(2)/TZP).
23. While the geometry optimization with the 6-31G* basis was carried out with Cartesian Gaussians, spherical Gaussians were used in all other calculations.
24. 13C chemical shifts of t-butyl, our calculations do not yield satisfactory agreement with experiment. The calculated GIAO-MBPT(2)/TZP values (relative to TMS) of 32.1 ppm for inner and 46.7 ppm outer carbon significantly deviate from the experimental determined value of 28.2 ppm ppm for the outer carbon (Ref. 16).
25. J. Gauss, U. Schneider, R. Ahlrichs, C. Dohmeier, and H. Schnöckel, J. Am. Chem. Soc. 115, 2402 (1993).
26. U. Schneider, Ph.D. thesis, University of Karlsruhe, Germany, 1994.
27. The structure calculations were carried out with split-valence basis sets from Ref. 21. The density functional calculations (DFT) employed the Becke-Perdew functional (A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Phys. Rev. E 34, 7406 (1986)) together with an auxiliary basis approximation for the Coulomb energy (K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlnchs, Chem. Phys Lett. 240, 283 (1995)), and references therein).
28. The structure calculations were carried out with split-valence basis sets from Ref. 21. The density functional calculations (DFT) employed the Becke-Perdew functional (A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Phys. Rev. E 34, 7406 (1986)) together with an auxiliary basis approximation for the Coulomb energy (K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlnchs, Chem. Phys Lett. 240, 283 (1995)), and references therein).
29. The structure calculations were carried out with split-valence basis sets from Ref. 21. The density functional calculations (DFT) employed the Becke-Perdew functional (A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Phys. Rev. E 34, 7406 (1986)) together with an auxiliary basis approximation for the Coulomb energy (K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlnchs, Chem. Phys Lett. 240, 283 (1995)), and references therein).
30. The structure calculations were carried out with split-valence basis sets from Ref. 21. The density functional calculations (DFT) employed the Becke-Perdew functional (A. D. Becke, Phys. Rev. A 38, 3098 (1988); J. P. Perdew, Phys. Rev. B 33, 8822 (1986); Phys. Rev. E 34, 7406 (1986)) together with an auxiliary basis approximation for the Coulomb energy (K. Eichkorn, O. Treutler, H. Öhm, M. Häser, and R. Ahlnchs, Chem. Phys Lett. 240, 283 (1995)), and references therein).
31. - are 516.4 (GIAO-SCF/DZP/DZ), 521.2 (GIAO-SCF/TZP/DZ), 511.3 (GIAO-MBPT(2)/DZP/DZ), and 516.6 (GIAO-MBPT(2)/TZP/DZ) if MBPT(2)SVP/SV optimized geometries are used and 517.1 (GIAO-SCF/DZP/DZ), 522.1 (GIAO-SCF/TZP/DZ), 511.5 (GIAO-MBPT(2)/DZP/DZ), and 516.8 (GIAO-MBPT(2)/TZP/DZ) if DFT/SVP optimized geometries are used.