Literature DB >> 27475352

The multilevel CC3 coupled cluster model.

Rolf H Myhre1, Henrik Koch1.   

Abstract

We present an efficient implementation of the closed shell multilevel coupled cluster method where coupled cluster singles and doubles (CCSD) is used for the inactive orbital space and CCSD with perturbative triples (CC3) is employed for the smaller active orbital space. Using Cholesky orbitals, the active space can be spatially localized and the computational cost is greatly reduced compared to full CC3 while retaining the accuracy of CC3 excitation energies. For the small organic molecules considered we achieve up to two orders of magnitude reduction in the computational requirements.

Entities:  

Year:  2016        PMID: 27475352     DOI: 10.1063/1.4959373

Source DB:  PubMed          Journal:  J Chem Phys        ISSN: 0021-9606            Impact factor:   3.488


  9 in total

1.  Correlated natural transition orbital framework for low-scaling excitation energy calculations (CorNFLEx).

Authors:  Pablo Baudin; Kasper Kristensen
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  Probing ultrafast ππ*/nπ* internal conversion in organic chromophores via K-edge resonant absorption.

Authors:  T J A Wolf; R H Myhre; J P Cryan; S Coriani; R J Squibb; A Battistoni; N Berrah; C Bostedt; P Bucksbaum; G Coslovich; R Feifel; K J Gaffney; J Grilj; T J Martinez; S Miyabe; S P Moeller; M Mucke; A Natan; R Obaid; T Osipov; O Plekan; S Wang; H Koch; M Gühr
Journal:  Nat Commun       Date:  2017-06-22       Impact factor: 14.919

3.  Numerical and Theoretical Aspects of the DMRG-TCC Method Exemplified by the Nitrogen Dimer.

Authors:  Fabian M Faulstich; Mihály Máté; Andre Laestadius; Mihály András Csirik; Libor Veis; Andrej Antalik; Jiří Brabec; Reinhold Schneider; Jiří Pittner; Simen Kvaal; Örs Legeza
Journal:  J Chem Theory Comput       Date:  2019-03-13       Impact factor: 6.006

4.  Multilevel Density Functional Theory.

Authors:  Gioia Marrazzini; Tommaso Giovannini; Marco Scavino; Franco Egidi; Chiara Cappelli; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2021-01-15       Impact factor: 6.006

5.  New and Efficient Implementation of CC3.

Authors:  Alexander C Paul; Rolf H Myhre; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2020-12-02       Impact factor: 6.006

6.  Multilevel CC2 and CCSD in Reduced Orbital Spaces: Electronic Excitations in Large Molecular Systems.

Authors:  Sarai Dery Folkestad; Eirik F Kjønstad; Linda Goletto; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2021-01-08       Impact factor: 6.006

7.  Implementation of Occupied and Virtual Edmiston-Ruedenberg Orbitals Using Cholesky Decomposed Integrals.

Authors:  Sarai Dery Folkestad; Regina Matveeva; Ida-Marie Høyvik; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2022-07-20       Impact factor: 6.578

8.  Oscillator Strengths in the Framework of Equation of Motion Multilevel CC3.

Authors:  Alexander C Paul; Sarai Dery Folkestad; Rolf H Myhre; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2022-08-03       Impact factor: 6.578

9.  Equation-of-Motion MLCCSD and CCSD-in-HF Oscillator Strengths and Their Application to Core Excitations.

Authors:  Sarai Dery Folkestad; Henrik Koch
Journal:  J Chem Theory Comput       Date:  2020-10-23       Impact factor: 6.006

  9 in total

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