Yang Guo - Dissemin

All papers authored by Yang Guo

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2023 Yuqi Wang, Yang Guo

, Frank Neese

, Edward F. Valeev

, Wei Li

, Shuhua Li

Cluster-in-Molecule Approach with Explicitly Correlated Methods for Large Molecules

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This paper is made freely available by the publisher.

2022 Yuqi Wang, Zhigang Ni

, Frank Neese

, Wei Li

, Yang Guo

, Shuhua Li

Cluster-in-Molecule Method Combined with the Domain-Based Local Pair Natural Orbital Approach for Electron Correlation Calculations of Periodic Systems

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2021 Christian Kollmar

, Kantharuban Sivalingam

, Yang Guo

, Frank Neese

An efficient implementation of the NEVPT2 and CASPT2 methods avoiding higher-order density matrices

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Yang Guo

, Ning Zhang, Yibo Lei, Wenjian Liu

iCISCF: An Iterative Configuration Interaction-Based Multiconfigurational Self-Consistent Field Theory for Large Active Spaces

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Yangyang Song, Yang Guo

, Yibo Lei, Ning Zhang, Wenjian Liu

The Static–Dynamic–Static Family of Methods for Strongly Correlated Electrons: Methodology and Benchmarking

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Yang Guo

, Kantharuban Sivalingam

, Frank Neese

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). I. Revisiting the NEVPT2 construction

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Yang Guo

, Kantharuban Sivalingam

, Christian Kollmar

, Frank Neese

Approximations of density matrices in N-electron valence state second-order perturbation theory (NEVPT2). II. The full rank NEVPT2 (FR-NEVPT2) formulation

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Zhigang Ni

, Yang Guo

, Frank Neese

, Wei Li

, Shuhua Li

Cluster-in-Molecule Local Correlation Method with an Accurate Distant Pair Correction for Large Systems

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2020 Benedikt M. Flöser, Yang Guo

, Christoph Riplinger, Felix Tuczek

, Frank Neese

Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics

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Yong Zhang

, Bingbing Suo

, Zikuan Wang

, Ning Zhang, Zhendong Li

, Yibo Lei

, Wenli Zou

, Jun Gao

, Daoling Peng, Zhichen Pu, Yunlong Xiao

, Qiming Sun

, Fan Wang

, Yongtao Ma

, Xiaopeng Wang and 2 other authors

BDF: A relativistic electronic structure program package

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Yang Guo

, Christoph Riplinger, Dimitrios G. Liakos, Ute Becker, Masaaki Saitow

, Frank Neese

Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T/T)]

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2019 Dimitrios G. Liakos

, Yang Guo

, Frank Neese

Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell Systems

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Mengzhu Wang, Lebin Qian, Yang Guo

, Huayue Wu, Miaochang Liu, Wenxia Gao, Guoxing Li, Jinchang Ding, Xiaobo Huang

Solid-state acidochromic properties of barbituric acid-based 1,4-dihydropyridine derivatives with multiple coloured emissions switching

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2018 Yang Guo

, Ute Becker, Frank Neese

Comparison and combination of “direct” and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories

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Yang Guo

, Christoph Riplinger, Ute Becker, Dimitrios G. Liakos, Yury Minenkov

, Luigi Cavallo

, Frank Neese

Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]

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2017 Yang Guo

, Kantharuban Sivalingam

, Edward F. Valeev

, Frank Neese

Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)

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Yibin Zhou, Yanze Liu, Yang Guo

, Miaochang Liu, Jiuxi Chen, Xiaobo Huang, Wenxia Gao, Jinchang Ding, Yixiang Cheng, Huayue Wu

Mechanochromic and acidochromic response of 4H-pyran derivatives with aggregation-induced emission properties

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2016 Yunxiang Lei, Dongliang Yang, Huaijie Hua, Chunhui Dai, Lianhui Wang, Miaochang Liu, Xiaobo Huang, Yang Guo

, Yixiang Cheng, Huayue Wu

Piezochromism, acidochromism, solvent-induced emission changes and cell imaging of D-π-A 1,4-dihydropyridine derivatives with aggregation-induced emission properties

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Yang Guo

, Kantharuban Sivalingam

, Edward F. Valeev

, Frank Neese

SparseMaps—A systematic infrastructure for reduced-scaling electronic structure methods. III. Linear-scaling multireference domain-based pair natural orbital N-electron valence perturbation theory

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2015 Yunxiang Lei, Yanze Liu, Yang Guo

, Jiuxi Chen, Xiaobo Huang, Wenxia Gao, Lebin Qian, Huayue Wu, Miaochang Liu, Yixiang Cheng

Multi-Stimulus-Responsive Fluorescent Properties of Donor-π-Acceptor Indene-1,3-dionemethylene-1,4-dihydropyridine Derivatives

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All papers authored by Yang Guo