Literature DB >> 27448869

Towards a pair natural orbital coupled cluster method for excited states.

Achintya Kumar Dutta1, Frank Neese1, Róbert Izsák1.   

Abstract

The use of back-transformed pair natural orbitals in the calculation of excited state energies, ionization potentials, and electron affinities is investigated within the framework of equation of motion coupled cluster theory and its similarity transformed variant. Possible approaches to a more optimal use of pair natural orbitals in these methods are indicated.

Year:  2016        PMID： 27448869     DOI： 10.1063/1.4958734

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


  9 in total

1.  A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalism.

Authors:  Achintya Kumar Dutta; Frank Neese; Róbert Izsák
Journal:  J Chem Phys       Date:  2017-06-07       Impact factor: 3.488

2.  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

3.  Reduced-cost linear-response CC2 method based on natural orbitals and natural auxiliary functions.

Authors:  Dávid Mester; Péter R Nagy; Mihály Kállay
Journal:  J Chem Phys       Date:  2017-05-21       Impact factor: 3.488

4.  Electronic and Optical Properties of Eu2+-Activated Narrow-Band Phosphors for Phosphor-Converted Light-Emitting Diode Applications: Insights from a Theoretical Spectroscopy Perspective.

Authors:  Rami Shafei; Dimitrios Maganas; Philipp Jean Strobel; Peter J Schmidt; Wolfgang Schnick; Frank Neese
Journal:  J Am Chem Soc       Date:  2022-04-26       Impact factor: 16.383

5.  Protein Matrix Control of Reaction Center Excitation in Photosystem II.

Authors:  Abhishek Sirohiwal; Frank Neese; Dimitrios A Pantazis
Journal:  J Am Chem Soc       Date:  2020-10-09       Impact factor: 15.419

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.  How Can We Predict Accurate Electrochromic Shifts for Biochromophores? A Case Study on the Photosynthetic Reaction Center.

Authors:  Abhishek Sirohiwal; Frank Neese; Dimitrios A Pantazis
Journal:  J Chem Theory Comput       Date:  2021-02-10       Impact factor: 6.006

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.  Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods.

Authors:  Abhishek Sirohiwal; Romain Berraud-Pache; Frank Neese; Róbert Izsák; Dimitrios A Pantazis
Journal:  J Phys Chem B       Date:  2020-09-25       Impact factor: 2.991
  9 in total

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