Separation of Dirac's Hamiltonian by Van Vleck transformation (English)
- New search for: Jørgensen, Flemming
- New search for: Jørgensen, Flemming
In:
Molecular Physics
;
115
, 1-2
;
190-213
;
2017
- Article (Journal) / Electronic Resource
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Title:Separation of Dirac's Hamiltonian by Van Vleck transformation
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Contributors:Jørgensen, Flemming ( author )
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Published in:Molecular Physics ; 115, 1-2 ; 190-213
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Publisher:
- New search for: Taylor & Francis
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Publication date:2017-01-17
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Size:24 pages
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ISSN:
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DOI:
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Type of media:Article (Journal)
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Type of material:Electronic Resource
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Language:English
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Keywords:
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Source:
Table of contents – Volume 115, Issue 1-2
The tables of contents are generated automatically and are based on the data records of the individual contributions available in the index of the TIB portal. The display of the Tables of Contents may therefore be incomplete.
- 1
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Foreword for the special issue of Molecular Physics in honour of Hans Jørgen Aagaard JensenSaue, Trond / Fromager, Emmanuel et al. | 2017
- 5
-
An efficient solver for large structured eigenvalue problems in relativistic quantum chemistryShiozaki, Toru et al. | 2017
- 13
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Absence of proof for the Hohenberg–Kohn theorem for a Hamiltonian linear in the magnetic fieldSavin, Andreas et al. | 2017
- 16
-
Generalising localisation schemes of orthogonal orbitals to the localisation of non-orthogonal orbitalsHøyvik, Ida-Marie / Olsen, Jeppe / Jørgensen, Poul et al. | 2017
- 26
-
Assessment of oscillator strengths with multiconfigurational short-range density functional theory for electronic excitations in organic moleculesHedegård, Erik Donovan et al. | 2017
- 39
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Assessing frequency-dependent site polarisabilities in linear response polarisable embeddingNørby, Morten S. / Vahtras, Olav / Norman, Patrick / Kongsted, Jacob et al. | 2017
- 48
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Local density approximation in site-occupation embedding theorySenjean, Bruno / Tsuchiizu, Masahisa / Robert, Vincent / Fromager, Emmanuel et al. | 2017
- 63
-
Rotationally averaged linear absorption spectra beyond the electric-dipole approximationList, Nanna Holmgaard / Saue, Trond / Norman, Patrick et al. | 2017
- 75
-
Calculations of the EPR g-tensor using unrestricted two- and four-component relativistic approaches within the HF and DFT frameworksCherry, Peter J. / Komorovsky, Stanislav / Malkin, Vladimir G. / Malkina, Olga L. et al. | 2017
- 90
-
Collecting all intermediates with an optimal scaling for the generalised-active-space coupled-cluster method with application to SbHSørensen, Lasse K. / Olsen, Jeppe et al. | 2017
- 109
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On the performance of DFT/MRCI-R and MR-MP2 in spin–orbit coupling calculations on diatomics and polyatomic organic moleculesJovanović, Vladimir / Lyskov, Igor / Kleinschmidt, Martin / Marian, Christel M. et al. | 2017
- 138
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Relativistic coupled cluster calculation of Mössbauer isomer shifts of iodine compoundsZelovich, Tamar / Borschevsky, Anastasia / Eliav, Ephraim / Kaldor, Uzi et al. | 2017
- 144
-
On the convergence of zero-point vibrational corrections to nuclear shieldings and shielding anisotropies towards the complete basis set limit in waterFaber, Rasmus / Buczek, Aneta / Kupka, Teobald / Sauer, Stephan P. A. et al. | 2017
- 161
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Fractional-charge and fractional-spin errors in range-separated density-functional theoryMussard, Bastien / Toulouse, Julien et al. | 2017
- 174
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Applications to metal K pre-edges of transition metal dimers illustrate the approximate origin independence for the intensities in the length representationSørensen, Lasse Kragh / Guo, Meiyuan / Lindh, Roland / Lundberg, Marcus et al. | 2017
- 190
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Separation of Dirac's Hamiltonian by Van Vleck transformationJørgensen, Flemming et al. | 2017
- 214
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Four-component relativistic density functional theory with the polarisable continuum model: application to EPR parameters and paramagnetic NMR shiftsRemigio, Roberto Di / Repisky, Michal / Komorovsky, Stanislav / Hrobarik, Peter / Frediani, Luca / Ruud, Kenneth et al. | 2017
- 228
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Density matrices and iterative natural modals in vibrational structure theoryBattocchio, Giovanni / Madsen, Niels Kristian / Christiansen, Ove et al. | 2017
- 241
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Gauge-origin independent calculations of electric-field-induced second-harmonic generation circular intensity difference using London atomic orbitalsAnelli, Marco / Ringholm, Magnus / Ruud, Kenneth et al. | 2017
- 252
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Optimization of core–valence states of moleculesValiev, R. R. / Eland, J. H. D. / Feifel, R. / Ågren, H. et al. | 2017