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Organometallic Chemistry

Working Paper

Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces

Oskar Weser, Leon Freitag, Kai Guther, Ali Alavi, Giovanni Li Manni

Version 2 posted 01 October 2020

681

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Physical Chemistry

Working Paper

Excited States of Xanthophylls Revisited: Towards the Simulation of Biologically Relevant Systems

Mattia Bondanza, Denis Jacquemin, Benedetta Mennucci

Version 1 posted 23 June 2021

307

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Theoretical and Computational Chemistry

Working Paper

Variational Active Space Selection with MC-PDFT

Daniel S. King, Donald G. Truhlar, Laura Gagliardi

Version 1 posted 19 June 2023

321

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Inorganic Chemistry

Working Paper

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

Quan Phung, Ho Nam, Vic Austen, Takeshi Yanai, Abhik Ghosh

Version 2 posted 16 December 2024

192

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Theoretical and Computational Chemistry

Working Paper

Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program

Zhaoxuan Xie, Yinxuan Song, Fangwen Peng, Jianhao Li, Yifan Cheng, Lingzhi Zhang, Yingjin Ma, Yingqi Tian, Zhen Luo, Haibo Ma

Version 1 posted 29 November 2022

466

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Inorganic Chemistry

Working Paper

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 Calculations

Quan Phung, Ho Ngoc Nam, Abhik Ghosh

Version 1 posted 02 August 2023

159

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Theoretical and Computational Chemistry

Working Paper

Low-lying excited states of natural carotenoids viewed by ab initio methods

Daniil Khokhlov, Aleksandr Belov

Version 2 posted 01 June 2022

337

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Refine Search

7 results in DMRG in Keywords: DMRG

Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces

Excited States of Xanthophylls Revisited: Towards the Simulation of Biologically Relevant Systems

Variational Active Space Selection with MC-PDFT

NO Oxidation States in Nonheme Iron Nitrosyls: A DMRG-CASSCF Study of {FeNO}6 –10 Complexes

Kylin 1.0: An Ab-Initio Density Matrix Renormalization Group Quantum Chemistry Program

Local Oxidation States in {FeNO}6–8 Porphyrins: Insights from DMRG/CASSCF-CASPT2 Calculations

Low-lying excited states of natural carotenoids viewed by ab initio methods

7 results in Keywords: DMRG