Gaussian basis set of double zeta quality for atoms K through Kr: Application in DFT calculations of molecular properties

2008 ◽  
Vol 29 (14) ◽  
pp. 2434-2444 ◽  
Author(s):  
G. G. Camiletti ◽  
S. F. Machado ◽  
F. E. Jorge
Keyword(s):  
Dft Calculations ◽  
Molecular Properties ◽  
Basis Set ◽  
Double Zeta ◽  
Gaussian Basis Set

scholarly journals Gaussian basis set of triple zeta quality for atoms Fr through Lr: Application in DFT calculations of molecular properties

2018 ◽  
Author(s):  
Amanda Ziviani de Oliveira ◽  
Cesar Turczyn Campos ◽  
Igor Badke Ferreira ◽  
Francisco Jorge ◽  
Lucas Sousa Carvalho Martins ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Molecular Properties ◽  
Basis Set ◽  
Gaussian Basis Set ◽  
Triple Zeta

Gaussian basis set of triple zeta valence quality for the atoms from K to Kr: Application in DFT and CCSD(T) calculations of molecular properties

2009 ◽  
Vol 107 (16) ◽  
pp. 1713-1727 ◽  
Author(s):  
S.F. Machado ◽  
G.G. Camiletti ◽  
A. Canal Neto ◽  
F.E. Jorge ◽  
Raquel S. Jorge
Keyword(s):  
Molecular Properties ◽  
Basis Set ◽  
Gaussian Basis Set ◽  
Triple Zeta

Formulation of theLCAS MS SCF method within the Gaussian basis set

1980 ◽  
Vol 18 (1) ◽  
pp. 65-71 ◽  
Author(s):  
Szczepan Roszak ◽  
Henryk Chojnacki
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

Highly accurate relativistic universal Gaussian basis set for Dirac-Fock-Breit calculations

2005 ◽  
Vol 102 (1) ◽  
pp. 1-7 ◽  
Author(s):  
L. G. M. De Macedo ◽  
R. C. Barbosa ◽  
A. B. F. da Silva
Keyword(s):  
Basis Set ◽  
Gaussian Basis Set

scholarly journals Towards the Search for Thallium Nuclear Schiff Moment in Polyatomic Molecules: Molecular Properties of Thallium Monocyanide (TlCN)

Atoms ◽  
2019 ◽  
Vol 7 (3) ◽  
pp. 62 ◽  
Author(s):  
A. Kudrin ◽  
A. Zaitsevskii ◽  
T. Isaev ◽  
D. Maison ◽  
L. Skripnikov
Keyword(s):  
Inner Core ◽  
Molecular Properties ◽  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
The Core ◽  
Complete Basis Set ◽  
Core Electrons ◽  
Complete Basis Set Limit ◽  
Potential Energy Minimum

Molecular properties of the thallium monocyanide (Tl·CN) system in its ground electronic state are studied using high-precision ab initio relativistic two-component pseudopotential replacing 60 inner-core electrons of Tl. A relativistic coupled-cluster method with single, double and perturbative triple amplitudes is employed to account for electronic correlations. Extrapolation of results to the complete basis set limit is used for all studied properties. The global potential energy minimum of Tl·CN corresponds to the linear cyanide (TlCN) isomer, while the non-rigid isocyanide-like (TlNC) structure lies by approximately 11 kJ/mol higher in energy. The procedure of restoration of the wavefunction in the “core” region of Tl atom was applied to calculate the interaction of the Tl nuclear Schiff moment with electrons. The parameter X of the interaction of the Tl nuclear Schiff moment with electrons in the linear TlCN molecule equals 7150 a.u. The prospects of using the TlCN molecule for the experimental detection of the nuclear Schiff moment are discussed.

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