Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The <i>f</i> 6-manifold of an embedded EuO9−6 cluster

Visser, O.; Visscher, Lucas; Aerts, P. J. C.; Nieuwpoort, W.C.

doi:10.1063/1.461987

Cited by 126 publications

(61 citation statements)

References 24 publications

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“…Vertical excitation energies for the neutral I 2 molecule were examined using the general open shell CI (COSCI) routine 30 in the modified DIRAC program. COSCI does full CI calculation for the orbital (spinor) space specified.…”

Section: Test Calculationsmentioning

confidence: 99%

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Park¹,

Lim²,

Lee³

2012

Bulletin of the Korean Chemical Society

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We have implemented two-component spin-orbit relativistic effective core potential (SOREP) methods in an all-electron relativistic program DIRAC. This extends the capacity of the two-component SOREP method to many ground and excited state calculations in a single program. As the test cases, geometries and energies of the small halogen molecules were studied. Several two-component methods are compared by using spin-orbit and scalar relativistic effective core potentials. For the I 2 molecule, excitation energies of low-lying excited states agree well with those from corresponding all-electron methods. Efficiencies in SOREP calculations enhanced by using symmetries are also discussed briefly.

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Section: Test Calculationsmentioning

confidence: 99%

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Park¹,

Lim²,

Lee³

2012

Bulletin of the Korean Chemical Society

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“…Doing so, allows for con-2 vergence with a desired accuracy. As starting point for developing our crystal orbital program 24 we used the MOLFDIR program of Nieuwpoort et al 4 This program, which accepts as input the universal, the geometrical, and other basis sets, did not accept our fitted basis functions numerical results. The reason for this was that the overlap matrix of our basis functions was not Merit function = 2.2716E y 4 Merit function is = 6.4009E y 5…”

Section: Fitting Relativistic Atomic Orbitals With Gaussians and Genementioning

confidence: 99%

Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least‐square algorithm

Hu¹,

Otto²,

Ladik³

1999

J. Comput. Chem.

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The relativistic Gaussian basis set of Hg has been obtained by fitting the numerical relativistic atomic radial wave functions with the adaptive nonlinear least‐square algorithm combined with the subset selection method. This fitting procedure and fitted results are presented. From this basis, in a further several‐step procedure, we generated a new basis that gave reasonably good results for Hg, HgO, and a Se atom chain, respectively. The original fitted basis did not work, because the resulting overlap matrix was not positive definite. ©1999 John Wiley & Sons, Inc. J Comput Chem 20: 655–664, 1999

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“…respectively. The adsorbed spectra showed that when the wavelength ranged from 350-550 nm, the sharp peaks originated from the transitions with the f-configuration from 7 F 0 to the excitation states (Visser et al 1992 ceramic. However, the intensities of the peaks in the excitation spectra increased in order of 0.2, 0.4, 0.6, 0.8, 1.0, 1.5 and 2 mol%.…”

Section: +mentioning

confidence: 99%

Photoluminescence Characteristic of Magnesium Boro-Tellurite doped Eu3+ Ceramic

Bohari

Hussin²,

Ibrahim³

et al. 2015

JSM

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Molecular open shell configuration interaction calculations using the Dirac–Coulomb Hamiltonian: The f 6-manifold of an embedded EuO9−6 cluster

Abstract: Prediction of the adsorption behavior of elements 112 and 114 on inert surfaces from ab initio Dirac-Coulomb atomic calculations

Cited by 126 publications

References 24 publications

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Two-Component Spin-orbit Effective Core Potential Calculations with an All-electron Relativistic Program DIRAC

Relativistic Gaussian functions for atoms by fitting numerical results with adaptive nonlinear least‐square algorithm

Photoluminescence Characteristic of Magnesium Boro-Tellurite doped Eu3+ Ceramic

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