Compact and efficient basis sets of s- and p-block elements for model core potential method

Abstract

We propose compact and efficient valence-function sets for s- and p-block elements from Li to Rn to appropriately describe valence correlation in model core potential (MCP) calculations. The basis sets are generated by a combination of split MCP valence orbitals and correlating contracted Gaussian-type functions in a segmented form. We provide three types of basis sets. They are referred to as MCP-dzp, MCP-tzp, and MCP-qzp, since they have the quality comparable with all-electron correlation consistent basis sets, cc-pVDZ, cc-pVTZ, and cc-pVQZ, respectively, for lighter atoms. MCP calculations with the present basis sets give atomic correlation energies in good agreement with all-electron calculations. The present MCP basis sets systematically improve physical properties in atomic and molecular systems in a series of MCP-dzp, MCP-tzp, and MCP-qzp. Ionization potentials and electron affinities of halogen atoms as well as molecular spectroscopic constants calculated by the best MCP set are in good agreement with experimental values.

Fragment Molecular Orbital-Based Molecular Dynamics Study on Hydrated Ln(III) Ions

“…The MCP method developed by Miyoshi et al [48,49] provides a cost-effective relativistic treatment in which the nodal structures of valence shell orbitals are maintained for balanced flexibility. MCP has been implemented both in ABINIT-MP [50] and GAMESS [51].…”

“…[771/61/51] for Gd) to reduce the computational cost. The MCP-DZ [48,49] and 6-31G [57] basis sets were used for O and H atoms, respectively. A typical timing for a single MD step by the parallelized FMO3-HF computation with ABINIT-MP [47] was about 10 min with 96 cores.…”

Spectral Studies of the Dithiacrown Ether Derivative in the Presence of Metal Cations and Modeling Their Possible Complexes

“…и структуры соединений Hg(ClO 4 ) 2 , катиона краун-эфира ДТКЭ (DTCE + ) и его комплексов с ртутью(II) без перхлорат-аниона {изомеры Hg(DTCE) 3+ (a), Hg(DTCE) 3+ (б)} и с перхлорат-анионом {изомеры Hg(DTCE)(ClO 4 ) 2 + (в), Hg(DTCE)(ClO 4 ) 2 + (г)}, оптимизированные в расчетах по программе GAMESS [22] методом DFT [23] c функционалом B3LYP [24,25] и базисом MCP-TZP (multi core potential with triple zeta polarization) [26] с учетом эффекта растворителя (вода) в модели PCM (polarizable continuum model).…”

Recent Advances in Fragment Molecular Orbital-Based Molecular Dynamics (FMO-MD) Simulations

“…Hence, the heavy metal ions increase the computation cost of high-level electronic structure theories. A way to reduce the computation is the Model Core Potential (MCP; Sakai et al, 1987;Miyoshi et al, 2005;Osanai et al, 2008ab;Mori et al, 2009), where the proper nodal structures of valence shell orbitals can be maintained by the projection operator technique. In the MCP scheme, only valence electrons are considered, and core electrons are replaced with 1-electron relativistic pseudo-potentials to decrease computational costs.…”