The molecules serve as perhaps the simplest prototypes that illustrate the difficulties with biases in the fixed-node DMC calculations that might appear with the use of effective core potentials (ECPs) or other nonlocal operators. This is especially relevant for the recently introduced correlation ...
effective core potentialsfirst-row transition metals3d electronsAr-coreexcitation energieselectronic configurations/ A3420 Interatomic and intermolecular potentials and forces A3120 Specific calculations and results for atoms and moleculesEffective core potentials (ECPs) for first-row transition metals, ...
Three types of 11-electron analytic effective core potentials (ECPs) and their corresponding double-ζ and single-ζ basis sets of gold are evaluated using density functional theory (DFT) calculations. We find that, compared with basis sets derived for use with Hatree−Fock-based Los Alamos (...
With several tests we demonstrate a better performance of these effective core potentials and basis sets as compared to non-DFT-based ECPs of equal quality.AlkauskasDepartment of Physics and AstronomyBaratoffDepartment of Physics and AstronomyBruder...
Specifically, we focus on two crucial aspects: i) the accuracy of the employed effective core potentials (ECPs) and ii) the systematic errors particular to diffusion Monte Carlo (DMC) method, such as fixed-node bias and finite-size effects.We pay significant attention to the development of ...
Geometric parameters and energies have been calculated for the ground and first excited states of the gold dimer using effective core potentials (ECPs) and a range of standard density functional theory (DFT) models. After initial evaluation, the B3P86 theoretical model was the procedure employed, ...
effective core potentialsvalence basis setsatomic orbitalsoxidation statesoptimized valence basis setbondingIn this paper a complete set of effective core potentials (ECPs) and valence basis sets for the lanthanides (Ce to Lu) are derived. These ECPs are consistent not only within the ...
State-of-the art effective core potentials (ECPs) that replace electrons of inner atomic cores involve non-local potentials. If such an effective core potential is added to the Hamiltonian of a system in a magnetic field, the resulting Hamiltonian is not gauge invariant. Thi...
Basis sets have been developed for carrying out G2 calculations on bromine‐ and iodine‐containing molecules using all‐electron (AE) calculations and quasirelativistic energy‐adjusted spin–orbit‐averaged seven‐valence–electron effective core potentials (ECPs). Our recommended procedu...
From a practical viewpoint, the results confirm that ECPs can be used in combination with density functional methods, despite the fact that the former are typically generated via a Hartree-Fock approach.Key words: CEP, Effective Core Potentials, alkoxides, DFT, Ti....