Natural orbitals in multiconfiguration calculations of hyperfine-structure parameters
نویسندگان
چکیده
منابع مشابه
Localized orbitals for molecular calculations
We present an overview of the existing localization algorithms which have been or are being used to perform quantum chemical molecular calculations that take into account electronic correlation effects. The natural distinction between intrinsic and extrinsic localization methods is explained and developed. The advantages and drawbacks of specific methods are discussed in terms of CPU time requi...
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15 صفحه اولStorage-ring measurement and multiconfiguration Dirac-Fock calculations
The electron-ion recombination rate coefficient for Si IV forming Si III was measured at the heavyion storage-ring TSR. The experimental electron-ion collision energy range of 0–186 eV encompassed the 2p nl n′l′ dielectronic recombination (DR) resonances associated with 3s→ nl core excitations, 2s 2p 3s nl n′l′ resonances associated with 2s → nl (n = 3, 4) core excitations, and 2p 3s nl n′l′ re...
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ژورنال
عنوان ژورنال: Physical Review A
سال: 2020
ISSN: 2469-9926,2469-9934
DOI: 10.1103/physreva.101.062510