MCSCF calculation of response properties of Argon |
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| Authors: | Michał Jaszuński Poul Jørgensen Antonio Rizzo |
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| Institution: | (1) Institute of Organic Chemistry, Polish Academy of Sciences, ul. Kasprzaka 44, 01 224 Warszawa, Poland;(2) Department of Chemistry, Aarhus University, DK-8000 Aarhus C, Denmark;(3) Istituto di Chimica Quantistica ed Energetica Molecolare del Consiglio Nazionale delle Ricerche, Via Risorgimento 35, 1-56126 Pisa, Italy |
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| Abstract: | Summary Analytic equations of the multiconfigurational SCF (MCSCF) response theory are combined with the finite-field (FF) approach to compute static and frequency dependent electric and magnetic properties of the Argon atom. A complete active space (CAS SCF) function including the 3s, 3p, 3d, 4s and 4p orbitals in the active space and a large (17s 13p 7d 5f 3g) basis set are employed. This permits an accurate determination of various linear and non-linear response properties such as e.g. electric dipole polarisability and second hyperpolarisability, Verdet constant, magnetisability and second hyperpolarisability. The results, both for the static values and for the frequency dependence of these properties, compare well with other most recent experimental and theoretical data.Dedicated to Jan Linderberg on the occasion of his 60th birthday |
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| Keywords: | Argon MCSCF Linear response Quadratic response Properties |
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