The effect of basis set incompleteness on the deformation density of CO is studied by comparing various STO basis sets with a fully numerical (basis-free) result. A triple-zeta s, p basis plus one 3d and one 4f function appears to be practically converged. The convergence characteristics of other properties (Re, De, ωe, μ0, μ1, electric field gradient (EFG)) with respect to basis set size and type are also investigated. The convergence behaviour is similar for these properties and the deformation densities
$^{1}$ C. C. J. Roothaan, Revs. Modern Phys. 52, 179 (1960). $^{2}$ W. M. Huo, J. Chem. Phys., (to b...
CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H20 and N z have been calculated using the correl...
Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory (DF-MP2) ha...
The effect of basis set incompleteness on the deformation density of CO is studied by comparing vari...
The basis set superposition error (BSSE) for the Cr(CO)5−CO and (CO)5Mn−Mn(CO)5 bonds is calculated ...
The influence of the basis set size and the correlation energy in the static electrical properties o...
In this paper a detailed investigation of the basis set convergence for the calculation of relativis...
Computational methods are presented which are open-ended with respect to gaussian basis functions (s...
Author Institution: Molecular Science Research Center, Pacific Northwest $Laboratory^{\dag}$The basi...
The basis set dependence of density functional theory computed electric field gradients (EFG) in 3d ...
Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C6H6)(...
The Chemical Hamiltonian Approach (CHA) method is applied to obtain Basis Set Superposition Error (B...
A comparision of the local effects of the basis set superposition error (BSSE) on the electron densi...
A variety of basis sets have been used for geometric and electronic structure studies. Electronic ef...
Numerical Hartree-Fock (HF) energies accurate to at least 1 μhartree are reported for 27 diatomic tr...
$^{1}$ C. C. J. Roothaan, Revs. Modern Phys. 52, 179 (1960). $^{2}$ W. M. Huo, J. Chem. Phys., (to b...
CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H20 and N z have been calculated using the correl...
Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory (DF-MP2) ha...
The effect of basis set incompleteness on the deformation density of CO is studied by comparing vari...
The basis set superposition error (BSSE) for the Cr(CO)5−CO and (CO)5Mn−Mn(CO)5 bonds is calculated ...
The influence of the basis set size and the correlation energy in the static electrical properties o...
In this paper a detailed investigation of the basis set convergence for the calculation of relativis...
Computational methods are presented which are open-ended with respect to gaussian basis functions (s...
Author Institution: Molecular Science Research Center, Pacific Northwest $Laboratory^{\dag}$The basi...
The basis set dependence of density functional theory computed electric field gradients (EFG) in 3d ...
Electric field gradients (EFGs) were computed for the first-row transition metal nuclei in Cr(C6H6)(...
The Chemical Hamiltonian Approach (CHA) method is applied to obtain Basis Set Superposition Error (B...
A comparision of the local effects of the basis set superposition error (BSSE) on the electron densi...
A variety of basis sets have been used for geometric and electronic structure studies. Electronic ef...
Numerical Hartree-Fock (HF) energies accurate to at least 1 μhartree are reported for 27 diatomic tr...
$^{1}$ C. C. J. Roothaan, Revs. Modern Phys. 52, 179 (1960). $^{2}$ W. M. Huo, J. Chem. Phys., (to b...
CCSDT equilibrium geometries of CO, CH 2, F 2, HF, H20 and N z have been calculated using the correl...
Auxiliary basis sets for density fitting second-order Møller-Plesset perturbation theory (DF-MP2) ha...