Gaussian Basis Sets for the Calculation of Some States of the Lanthanides

Librelon, P.R.; Jorge, F.E.

doi:10.1590/s0103-97332001000200027

Cited by 3 publications

(3 citation statements)

References 12 publications

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“…Quantum-Monte-Carlo (QMC) methods have proven most suitable for obtaining precise results [1,2] for the ground-state or low-lying states of molecules or atoms and are superior to perturbative methods [3]. Mohallem et al [4] in 1986 developed a Generator Coordinate HartreeFock (GCHF) method and it was used by [4] and in 2001 by [5] to generate atomic and molecular wave-functions. In 1999 Jorge and Castro [6], developed an improved GCHF (IGCHF) which generated accurate Gaussian basis sets (GBSs) and was in 2004 used by Barreto et al [7] to generate atomic and some diatomic molecular systems.…”

Section: Introductionmentioning

confidence: 99%

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

Ekong

Oyegoke

2016

ILCPA

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ABSTRACT. This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.

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Section: Introductionmentioning

confidence: 99%

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

Ekong

Oyegoke

2016

ILCPA

View full text Add to dashboard Cite

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“…Quantum-Monte-Carlo (QMC) methods have proven most suitable for obtaining precise results [1,2] for the ground-state or low-lying states of molecules or atoms and are superior to perturbative methods [3]. Mohallem et al [4] in 1986 developed a Generator Coordinate Hartree-Fock (GCHF) method and it was used by [4] and in 2001 by [5] to generate atomic and molecular wave-functions. In 1999 Jorge and Castro [6], developed an improved GCHF (IGCHF) which generated accurate Gaussian basis sets (GBSs) and was in 2004 used by Barreto et al [7] to generate atomic and some diatomic molecular systems.…”

Section: Introductionmentioning

confidence: 99%

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

Ekong

Oyegoke

2016

ILCPA

View full text Add to dashboard Cite

This paper aims at determining the total energy and bond lengths of some polyatomic organic molecules, using quantum Monte Carlo (QMC) CASINO-code. The QMC code employed the VMC and DMC methods in the computations with emphasis on DMC, and using Slater-Jastrow trial wave-function formed from Hartree-Fock orbitals. The calculated results show that our reported values are in good agreement with the experimental values of both Hehre et al., and Linus Pauling. The total energies obtained in this study are 6 significant figures more accurate than those of previous studies.

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“…An other procedure to select basis sets, where the one electron functions are written as integral transform, arose from the generator coordinate Hartree-Fock (GCHF) method [17]. In the last seventeen years, this method has been applied with success in the generation of basis sets for atomic and molecular systems [18][19][20][21][22][23]. Da Costa et al [24] developed the molecular GCHF (MGCHF) method and it was used to calculate some properties of diatomic molecules [24,25].…”

Section: Introductionmentioning

confidence: 99%

Accurate Gaussian basis sets for the ground state of the CS molecule

Barreto¹,

Muniz²,

Jorge³

et al. 2005

Braz. J. Phys.

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Sequences of increasing size atom centered basis sets of Gaussian-type functions for the ground state of the CS molecule are generated with the molecular improved generator coordinate Hartree-Fock (HF) method. At the HF level, total and orbital energies and electric dipole moment and, at the second-order Mφller-Plesset (MP2) level, correlation and dissociation energies and electric dipole moment were calculated and compared with the results obtained with other Gaussian basis sets reported in the literature. Considering our largest basis set, the HF energy is in error by 56.2 µhartree and the second order correlation energy corresponds to ∼ 80% of an estimate of the limiting value. At the MP2 level, the dipole moment and the dissociation energy computed with our largest basis set are in good agreement with the corresponding experimental values. The CS molecule is considered a prototype for systems containing atoms from different rows of the periodic table.

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Gaussian Basis Sets for the Calculation of Some States of the Lanthanides

Cited by 3 publications

References 12 publications

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

QMC Calculations of Total Energy and Bond Length of Some Polyatomic Organic Molecules

Accurate Gaussian basis sets for the ground state of the CS molecule

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