On the Electric Dipole (hyper)polarizability of Difluorodiacetylene (F-C≡C-C≡C-F)

2006 ◽  
Vol 2 (1-2) ◽  
pp. 15-19 ◽  
Author(s):  
G. Maroulis
Keyword(s):  
Ab Initio ◽  
Density Functional ◽  
Molecular Properties ◽  
Basis Sets ◽  
Dipole Polarizability ◽  
Functional Theory ◽  
Consistent Field ◽  
B3lyp Method ◽  
Self Consistent ◽  
Self Consistent Field

We report static dipole polarizability and hyperpolarizability values difluoroacetylene obtained from finite-field density functional theory and conventional ab initiocalculations with especially designed flexible basis sets of Gaussian-type functions. Our results show that electron correlation has a small effect on the dipole polarizability but a strong one on the hyperpolarizability. The widely used B3LYP method yields molecular properties fairly close to the ab initio ones. The effect of the fluorination on the molecular properties is quite obvious at the self-consistent field level of theory: ᾱ (FCCCCF) < ᾱ (HCCCCF) < ᾱ (HCCCCH) and γ̄ (FCCCCF) < γ̄ (HCCCCF) < γ̄ (HCCCCH).

On the dissociation energy of Ti(OH2)+. An MCSCF, CCSD(T), and DFT study

1996 ◽  
Vol 74 (10) ◽  
pp. 1824-1829 ◽  
Author(s):  
A. Irigoras ◽  
J.M. Ugalde ◽  
X. Lopez ◽  
C. Sarasola
Keyword(s):  
Dissociation Energy ◽  
Density Functional ◽  
Basis Sets ◽  
Coupled Cluster ◽  
Functional Theory ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Self Consistent Field Theory ◽  
Effective Core Potentials

The dissociation energy of the Ti(OH2)+ ion–molecule complex was calculated by the multiconfigurational self-consistent field theory, coupled cluster theory, and two density functional theory based methods, using both all-electron basis sets and effective core potentials. The calculations show that approximate density functional theory gives results in better agreement with experiment than either the multiconfigurational self-consistent field theory or the coupled cluster theory, with both all-electron basis sets and effective core potentials. Nevertheless, the optimized geometries and harmonic vibration frequencies are very similar, irrespective of the level of theory used. The interconfigurational energy ordering of the two valence electronic configurations dn−1s and dn−2s2 of the 4F electronic state of the titanium cation were also calculated and are discussed. Key words: ab initio, dissociation energy, ion–molecule complex, effective core potentials, transition metals.

A MinMax self-consistent-field approach for auxiliary density functional theory

2009 ◽  
Vol 130 (11) ◽  
pp. 114106 ◽  
Author(s):  
Andreas M. Köster ◽  
Jorge M. del Campo ◽  
Florian Janetzko ◽  
Bernardo Zuniga-Gutierrez
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Field Approach ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field

scholarly journals A multiconfigurational approach to the electronic structure of trichromium extended metal atom chains

2017 ◽  
Vol 46 (19) ◽  
pp. 6202-6211 ◽  
Author(s):  
M. Spivak ◽  
V. Arcisauskaite ◽  
X. López ◽  
J. E. McGrady ◽  
C. de Graaf
Keyword(s):  
Density Functional Theory ◽  
Electronic Structure ◽  
Metal Atom ◽  
Density Functional ◽  
Functional Theory ◽  
Complete Active Space ◽  
Consistent Field ◽  
Self Consistent ◽  
Self Consistent Field ◽  
Capping Ligands

Density functional theory, Complete Active Space Self-Consistent Field (CASSCF) and perturbation theory (CASPT2) methodologies have been used to explore the electronic structure of a series of trichromium Extended Metal Atom Chains (EMACS) with different capping ligands.

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