Loibl, Stefan and Manby, Frederick R. and Schuetz, Martin (2010) Density fitted, local Hartree-Fock treatment of NMR chemical shifts using London atomic orbitals. MOLECULAR PHYSICS, 108 (3-4). pp. 477-485. ISSN 0026-8976, 1362-3028
Full text not available from this repository. (Request a copy)Abstract
An efficient program for calculating nuclear magnetic shielding tensors at the level of density fitted Hartree-Fock theory is presented. London atomic orbitals are used as AO basis functions, while ordinary Gaussians are employed as auxiliary fitting functions for the density fitting. The errors due to density fitting turn out to be very small. Accuracy and efficiency of the program are demonstrated in calculations on several test molecules.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | PLESSET PERTURBATION-THEORY; ELECTRON CORRELATION METHODS; ANALYTIC 2ND DERIVATIVES; AUXILIARY BASIS-SETS; COUPLED-CLUSTER; AB-INITIO; FITTING APPROXIMATIONS; MAGNETIC-PROPERTIES; LAPLACE TRANSFORM; IMPLEMENTATION; GIAOs; NMR chemical shifts; density fitting; Hartree-Fock |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 24 Aug 2020 05:50 |
| Last Modified: | 24 Aug 2020 05:50 |
| URI: | https://pred.uni-regensburg.de/id/eprint/25545 |
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