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Performance of relativistic density functional and ab initio pseudopotential approaches for systems with high spin multiplicities. Gadolinium diatomics GdX (X = H, N, O, F, P, S, Cl, Gd)

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Journal:Int. J. Quantum Chem

First Author:M. Dolg*

All the Authors:S. Kalvoda,W. Liu

Volume:76

Issue:3

Page Number:359-370

Translation or Not:No

Date of Publication:2000-02

Attachments

Pre One:Relativistic MCSCF by means of quasi-degenerate direct perturbation theory. II. Preliminary application

Next One:Comment on “four-component relativistic density functional calculations of heavy diatomic molecules[J. Chem. Phys. 112, 8, (2000),3499-3506]