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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 111, 2013 - Issue 16-17: In Honour of Professor Kutzelnigg
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Invited Article

A study of the ionisation and excitation energies of core electrons using a unitary group adapted state universal approach

Sangita Sen Raman Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata, India
,
Avijit Shee Raman Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata, India; Laboratoire de Chimie et Physique Quantique (UMR 5626), CNRS/Université de Toulouse, Toulouse, France
&
Debashis Mukherjee Raman Centre for Atomic, Molecular and Optical Sciences, Indian Association for the Cultivation of Science, Kolkata, India
Pages 2625-2639 | Received 12 Mar 2013, Accepted 29 Apr 2013, Published online: 05 Jun 2013

Citations (25)

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Read on this site (3)

Loic Halbert & André Severo Pereira Gomes. (2023) The performance of approximate equation of motion coupled cluster for valence and core states of heavy element systems. Molecular Physics 0:0.
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Dibyajyoti Chakravarti, Sangita Sen & Debashis Mukherjee. (2021) Reappraisal of the normal ordered Jeziorski-Monkhorst ansatz in the UGA-OSCC theory for a study of IP, EA and EE. Molecular Physics 119:21-22.
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Ronit Sarangi, Marta L. Vidal, Sonia Coriani & Anna I. Krylov. (2020) On the basis set selection for calculations of core-level states: different strategies to balance cost and accuracy. Molecular Physics 118:19-20.
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Articles from other publishers (22)

Dibyajyoti Chakravarti, Sangita Sen & Debashis Mukherjee. (2023) A systematic improvement to UGA-SSMRCCSD equations and its implication for potential energy curves. The Journal of Chemical Physics 159:13.
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Ilia M. Mazin & Alexander Yu. Sokolov. (2023) Core-Excited States and X-ray Absorption Spectra from Multireference Algebraic Diagrammatic Construction Theory. Journal of Chemical Theory and Computation 19:15, pages 4991-5006.
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Meng Huang & Francesco A. Evangelista. (2023) A study of core-excited states of organic molecules computed with the generalized active space driven similarity renormalization group. The Journal of Chemical Physics 158:12.
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Juan E. Arias-Martinez, Leonardo A. Cunha, Katherine J. Oosterbaan, Joonho Lee & Martin Head-Gordon. (2022) Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach. Physical Chemistry Chemical Physics 24:35, pages 20728-20741.
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Carlos E. V. de Moura & Alexander Yu. Sokolov. (2022) Simulating X-ray photoelectron spectra with strong electron correlation using multireference algebraic diagrammatic construction theory. Physical Chemistry Chemical Physics 24:8, pages 4769-4784.
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Meng Huang, Chenyang Li & Francesco A. Evangelista. (2021) Theoretical Calculation of Core-Excited States along Dissociative Pathways beyond Second-Order Perturbation Theory. Journal of Chemical Theory and Computation 18:1, pages 219-233.
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Nicholas P. Bauman, Hongbin Liu, Eric J. Bylaska, Sriram Krishnamoorthy, Guang Hao Low, Christopher E. Granade, Nathan Wiebe, Nathan A. Baker, Bo Peng, Martin Roetteler, Matthias Troyer & Karol Kowalski. (2020) Toward Quantum Computing for High-Energy Excited States in Molecular Systems: Quantum Phase Estimations of Core-Level States. Journal of Chemical Theory and Computation 17:1, pages 201-210.
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Xuechen Zheng & Lan Cheng. (2019) Performance of Delta-Coupled-Cluster Methods for Calculations of Core-Ionization Energies of First-Row Elements. Journal of Chemical Theory and Computation 15:9, pages 4945-4955.
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Junzi Liu, Devin Matthews, Sonia Coriani & Lan Cheng. (2019) Benchmark Calculations of K-Edge Ionization Energies for First-Row Elements Using Scalar-Relativistic Core–Valence-Separated Equation-of-Motion Coupled-Cluster Methods. Journal of Chemical Theory and Computation 15:3, pages 1642-1651.
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Ruojing Peng, Andreas V. Copan & Alexander Yu. Sokolov. (2019) Simulating X-ray Absorption Spectra with Linear-Response Density Cumulant Theory. The Journal of Physical Chemistry A 123:9, pages 1840-1850.
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Bo Peng & Karol Kowalski. (2018) Green’s Function Coupled-Cluster Approach: Simulating Photoelectron Spectra for Realistic Molecular Systems. Journal of Chemical Theory and Computation 14:8, pages 4335-4352.
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Patrick Norman & Andreas Dreuw. (2018) Simulating X-ray Spectroscopies and Calculating Core-Excited States of Molecules. Chemical Reviews 118:15, pages 7208-7248.
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Sangita Sen, Avijit Shee & Debashis Mukherjee. (2018) Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements. The Journal of Chemical Physics 148:5.
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Wallace D. Derricotte & Francesco A. Evangelista. (2017) Localized Intrinsic Valence Virtual Orbitals as a Tool for the Automatic Classification of Core Excited States. Journal of Chemical Theory and Computation 13:12, pages 5984-5999.
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Enrico Ronca, Zhendong Li, Carlos A. Jimenez-Hoyos & Garnet Kin-Lic Chan. (2017) Time-Step Targeting Time-Dependent and Dynamical Density Matrix Renormalization Group Algorithms with ab Initio Hamiltonians. Journal of Chemical Theory and Computation 13:11, pages 5560-5571.
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Alexandre P. Bazante, Ajith Perera & Rodney J. Bartlett. (2017) Towards core-excitation spectra in attosecond spectroscopy: A coupled-cluster study of ClF. Chemical Physics Letters 683, pages 68-75.
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Sonia Coriani & Henrik Koch. (2016) Erratum: “Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework” [J. Chem. Phys. 143, 181103 (2015)]. The Journal of Chemical Physics 145:14.
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Prakash Verma & Rodney J. Bartlett. (2016) Increasing the applicability of density functional theory. V. X-ray absorption spectra with ionization potential corrected exchange and correlation potentials. The Journal of Chemical Physics 145:3.
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Prakash Verma, Wallace D. Derricotte & Francesco A. Evangelista. (2015) Predicting Near Edge X-ray Absorption Spectra with the Spin-Free Exact-Two-Component Hamiltonian and Orthogonality Constrained Density Functional Theory. Journal of Chemical Theory and Computation 12:1, pages 144-156.
Crossref
Sonia Coriani & Henrik Koch. (2015) Communication: X-ray absorption spectra and core-ionization potentials within a core-valence separated coupled cluster framework. The Journal of Chemical Physics 143:18.
Crossref
Bo Peng, Patrick J. Lestrange, Joshua J. Goings, Marco Caricato & Xiaosong Li. (2015) Energy-Specific Equation-of-Motion Coupled-Cluster Methods for High-Energy Excited States: Application to K -edge X-ray Absorption Spectroscopy . Journal of Chemical Theory and Computation 11:9, pages 4146-4153.
Crossref
Achintya Kumar Dutta, Jitendra Gupta, Nayana Vaval & Sourav Pal. (2014) Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra. Journal of Chemical Theory and Computation 10:9, pages 3656-3668.
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