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Coupled cluster method with first-order correlation orbitals versus multireference configuration interaction method. Accurate calculations for HF, H2O, and NH3

✍ Scribed by Ludwik Adamowicz

Publisher: John Wiley and Sons
Year: 1989
Tongue: English
Weight: 673 KB
Volume: 10
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540100710

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✦ Synopsis

This article shows that with our Hylleras-functional based method' for generating correlation orbitals, we can determine electronic structures for small polyatomic systems very accurately. The procedure is ab initio, uses conventional Gaussian basis sets, and solves the electronic Schrodinger equation with the coupled cluster method. A comparison is made with MRCI results obtained in equivalent basis sets for the HF, HzO, and NH, molecules.

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✍ Ludwik Adamowicz 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 459 KB

Three equilibrium conformers are identified for the &Hz-CO complex. Coupled-cluster calculations with the first-order correlation orbitals indicate that the two linear structures, i.e. carbon-and oxygen-bonded, are isoenergetic and should coexist in the gas phase. However, due to smaller internal fl