Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework

被引：97

作者：

Altun, Ahmet ^{[1
]}

Saitow, Masaaki ^{[2
]}

Neese, Frank ^{[1
]}

Bistoni, Giovanni ^{[1
]}

机构：

[1] Max Planck Inst Kohlenforsch, Kaiser Wilhelm Pl 1, D-45470 Mulheim, Germany

[2] Nagoya Univ, Dept Chem, Grad Sch Sci, 1-5 Chikusa Ku, Nagoya, Aichi 4648602, Japan

来源：

JOURNAL OF CHEMICAL THEORY AND COMPUTATION | 2019年 / 15卷 / 03期

关键词：

CONSISTENT BASIS-SETS; AUXILIARY BASIS-SETS; GAUSSIAN-BASIS SETS; AB-INITIO; NONCOVALENT INTERACTIONS; INTERMEDIATE-SPIN; HYDROGEN-BOND; GROUND-STATE; ELECTRONIC-STRUCTURE; MAGNETIC-RESONANCE;

D O I：

10.1021/acs.jctc.8b01145

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：

Local energy decomposition (LED) analysis decomposes the interaction energy between two fragments calculated at the domain-based local pair natural orbital CCSD(T) (DLPNO-CCSD(T)) level of theory into a series of chemically meaningful contributions and has found widespread applications in the study of noncovalent interactions. Herein, an extension of this scheme that allows for the analysis of interaction energies of open-shell molecular systems calculated at the UHF-DLPNO-CCSD(T) level is presented. The new scheme is illustrated through applications to the CH2 center dot center dot center dot X (X = He, Ne, Ar, Kr, and water) and heme center dot center dot center dot CO interactions in the low-lying singlet and triplet spin states. The results are used to discuss the mechanism that governs the change in the singlet-triplet energy gap of methylene and heme upon adduct formation.

引用

页码：1616 / 1632

页数：17

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