✦ LIBER ✦

Internally contracted multiconfiguration-reference configuration interaction calculations for excited states

✍ Scribed by Peter J. Knowles; Hans-Joachim Werner

Book ID: 105077816
Publisher: Springer
Year: 1992
Tongue: English
Weight: 552 KB
Volume: 84
Category: Article
ISSN: 1432-2234
DOI: 10.1007/bf01117405

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📜 SIMILAR VOLUMES

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Correlated molecular mulitpole moments and compact correlated cumulative atomic multipole moment (CCAMM) representation of molecular charge distribution in ground as well as in excited states have been derived directly from multiple reference double-excitation configuration interaction (MRD-CI) wave

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Excitation energies, transition moments and dynamic polarizabilities for CH+. A comparison of multiconfigurational linear response and full configuration interaction calculations

✍ Jeppe Olsen; Alfredo M.Sánchez De Meŕas; Hans Jørgen Aa. Jensen; Poul Jørgensen 📂 Article 📅 1989 🏛 Elsevier Science 🌐 English ⚖ 582 KB

Using a split valence with diffuse and polarization functions full configuration interaction excitation energies, transition moments and polarizabilities have been calculated for CH+. Comparisons have been made with multiconfiguration linear response calculations for various active orbital spaces an

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✍ B. Huron; P. Rancurel 📂 Article 📅 1972 🏛 Elsevier Science 🌐 English ⚖ 544 KB

For the lowest energy 5t;ltes of tite hi@ molecule, zero-order nlulriconf~~~r3tiOn~ Wavefunctions are corisrrtlcted by sn iterative process, the remaining configuration interaction being treated by ;I Rayleigh-Schrijdinger second-order perturbation. The c&Mated energies compare welt with the experi