HYPERION: A New Computational Tool for Relativistic Ab Initio Hyperfine Coupling

被引：10

作者：

Birnoschi, Letitia ^{[1
]}

Chilton, Nicholas F. ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, England

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2022年 / 18卷 / 07期

关键词：

DENSITY-FUNCTIONAL THEORY; ORDER REGULAR APPROXIMATION; CONSISTENT-FIELD METHOD; ANO BASIS-SETS; SPIN POLARIZATION; KINETIC BALANCE; WAVE-FUNCTION; CONSTANTS; SPACE; TENSORS;

D O I：

10.1021/acs.jctc.2c00257

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Herein we describe HYPERION, a new program for computing relativistic picture-change-corrected magnetic reso-nance parameters from scalar relativistic active space wave functions, with or without spin-orbit coupling (SOC) included a posteriori. HYPERION also includes a new orbital decomposition method for assisting active space selection for calculations of hyperfine coupling. For benchmarking purposes, we determine hyperfine coupling constants of selected alkali metal, transition metal, and lanthanide atoms, based on complete active space self-consistent field spin-orbit calculations in OpenMolcas. Our results are in excellent agreement with experimental data from atomic spectroscopy as well as theoretical predictions from four-component relativistic calculations.

引用

页码：4719 / 4732

页数：14

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