Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

Knowles, Peter J.; Werner, Hans‐Joachim

doi:10.1007/bf01117405

Cited by 545 publications

(318 citation statements)

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“…The valence basis of Pt was cc-pwCV5Z-PP, 7 i.e., (18s15p13d5f4g3h2i)/[9s9p8d5f4g3h2i]. The exponents of the valence basis of F were taken from allelectron cc-pV5Z 9 by deleting the first five steep s-functions, and were recontracted at the internally contracted multi-reference configuration interaction with singles and doubles (MRCI) 10 standard cc-pV5Z basis set was used.…”

Section: Computational Detailsmentioning

confidence: 99%

Relativistic ab initio study on PtF and HePtF

2010

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The electronic structures and spectroscopic constants of the first three low-lying electronic states (X = 1/2, 3/2, and 5/2) of the linear HePtF complex were investigated by highly accurate relativistic ab initio methods, in which the spin-orbit coupling was taken into account, and compared with the results of PtF. It shows that the complex is significantly different from the typical van der Waals systems because of short He-Pt bond distances (1.80~1.87 A ˚), large He-Pt stretching frequencies (500~600 cm -1 ), considerable binding energies (1400~2500 cm -1 with corrections), and a small electron transfer from helium (about 0.06). However, the topological analysis of the electron density distribution indicates that there is strong van der Waals interaction in the He-Pt bond instead of weak covalent one.

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Section: Computational Detailsmentioning

confidence: 99%

Relativistic ab initio study on PtF and HePtF

2010

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“…To account for electron correlation effects beyond relaxation and polarization, an important part of which is the loss of ground-state correlations, multi-reference (MR) single and double configuration interaction (SDCI) calculations 79,80 are carried out for each |Φ N −1…”

Section: Introductionmentioning

confidence: 99%

Correlation-induced corrections to the band structure of boron nitride: A wave-function-based approach

Stoyanova

Hozoi

Fulde

et al. 2009

The Journal of Chemical Physics

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We present a systematic study of the correlation-induced corrections to the electronic band structure of zinc-blende BN. Our investigation employs an ab initio wave-function-based local Hamiltonian formalism which offers a rigorous approach to the calculation of the polarization and local charge redistribution effects around an extra electron or hole placed into the conduction or valence bands of semiconducting and insulating materials. Moreover, electron correlations beyond relaxation and polarization can be readily incorporated. The electron correlation treatment is performed on finite clusters. In conducting our study, we make use of localized Wannier functions and embedding potentials derived explicitly from prior periodic Hartree-Fock calculations. The on-site and nearest-neighbor charge relaxation bring corrections of several eV to the Hartree-Fock band gap. Additional corrections are caused by long-range polarization effects. In contrast, the dispersion of the Hartree-Fock bands is marginally affected by electron correlations. Our final result for the fundamental gap of zinc-blende BN compares well with that derived from soft x-ray experiments at the B and N K-edges.

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“…Despite the strong enlargment, it is [33] at the MRCI/aug-cc-pVQZ level of theory [34] to be expected that contributions from X and B can be discriminated below and above 83 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%