.png){kind=icon}
.png){kind=icon}
Return
RAQET: Large-scale two-component relativistic quantum chemistry program package
.png){kind=icon}
OA
AI
DOI：10.1002/jcc.25364.png)
.png){kind=icon}
.png){kind=icon}
Share.png){kind=icon}
Save
Abstract
En 中文
The Relativistic And Quantum Electronic Theory (RAQET) program is a new software package, which is designed for large-scale two-component relativistic quantum chemical (QC) calculations. The package includes several efficient schemes and algorithms for calculations involving large molecules which contain heavy elements in accurate relativistic formalisms. These calculations can be carried out in terms of the two-component relativistic Hamiltonian, wavefunction theory, density functional theory, core potential scheme, and evaluation of electron repulsion integrals. Furthermore, several techniques, which have frequently been used in non-relativistic QC calculations, have been customized for relativistic calculations. This article introduces the brief theories and capabilities of RAQET with several calculation examples. (c) 2018 Wiley Periodicals, Inc.
Keywords:
relativistic quantum chemistry
spin-free effect
spin-dependent effect
generalized Hartree-Fock
heavy element
two-component relativistic framework
AI Summary
Key information extracted from the uploaded paper, including a brief overview, abstract, background, key highlights, visual analysis, and future outlook.
Journal
IF:
4.8
Papers:
7.1K
Citations:
6.1W