Application of effective potentials to relativistic hartree—fock calculations
✍ Scribed by Sambhu N. Datta; Carl S. Ewig; John R. van Wazer
- Publisher
- Elsevier Science
- Year
- 1978
- Tongue
- English
- Weight
- 501 KB
- Volume
- 57
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
A two-component Kramers' restricted Hartree-Fock method (KRHF') has been developed for the polyatomic molecules with closed shell configurations. The present KRHF program utilizes the relativistic effective core potentials with spin-orbit operators at the Hartree-Fock (HF') level and produces molecu
This "relativistic contraction" is here found to be 0.64, where part of this work was done. 2.3 and 5.6 per cent for GeH,, SnH4 and P'oH4, respectively. This effect can be interpreted by the known fact that the s and p1j2 shells shrink [I, 161 due to re-References lativity. Orthogonality constraints
The Kramers' restricted Hartree᎐Fock KRHF and second-order Ž . Møller᎐Plesset perturbation KRMP2 methods using relativistic effective core potentials Ž . RECP with spin᎐orbit operators and two-component spinors are extended to the unrestricted forms, KUHF and KUMP2. As in the conventional unrestrict
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## Abstract The time‐dependent generalized unrestricted Hartree–Fock (TDGUHF) method combined with a two‐component quasi‐relativistic Hamiltonian generated from the Douglas–Kroll–Hess (DKH) transformation was developed to calculate frequency‐dependent molecular magnetizabilities, which are the line