Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals
Loibl, Stefan, Manby, Frederick R. and Schütz, Martin (2010) Density fitted, local Hartree–Fock treatment of NMR chemical shifts using London atomic orbitals. Molecular Physics 108 (3-4), pp. 477-485.Date of publication of this fulltext: 19 Dec 2024 11:47
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| Item type | Article | ||||
| Journal or Publication Title | Molecular Physics | ||||
| Publisher: | TAYLOR & FRANCIS LTD | ||||
|---|---|---|---|---|---|
| Place of Publication: | ABINGDON | ||||
| Volume: | 108 | ||||
| Number of Issue or Book Chapter: | 3-4 | ||||
| Page Range: | pp. 477-485 | ||||
| Date | 2010 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz | ||||
| Identification Number |
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| 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 | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 66604 |
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