Electronic states of NaLi molecule: Benchmark results with Fock space coupled cluster approach

2021 ◽  
Vol 154 (5) ◽  
pp. 054109
Author(s):  
Monika Musiał ◽  
Stanisław A. Kucharski ◽  
Anna Bewicz ◽  
Patrycja Skupin ◽  
Magdalena Tomanek
Keyword(s):  
Fock Space ◽  
Electronic States ◽  
Coupled Cluster ◽  
Cluster Approach

Mixed-sector intermediate Hamiltonian Fock-space coupled cluster approach

2004 ◽  
Vol 121 (14) ◽  
pp. 6634-6639 ◽  
Author(s):  
Arie Landau ◽  
Ephraim Eliav ◽  
Yasuyuki Ishikawa ◽  
Uzi Kaldor
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Cluster Approach

Intermediate Hamiltonian Fock Space Multireference Coupled Cluster Approach to Core Excitation Spectra

2014 ◽  
Vol 10 (9) ◽  
pp. 3656-3668 ◽  
Author(s):  
Achintya Kumar Dutta ◽  
Jitendra Gupta ◽  
Nayana Vaval ◽  
Sourav Pal
Keyword(s):  
Fock Space ◽  
Coupled Cluster ◽  
Cluster Approach ◽  
Excitation Spectra ◽  
Core Excitation

scholarly journals Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

2020 ◽  
Author(s):  
Andrei Zaitsevskii ◽  
Alexander Oleynichenko ◽  
Ephraim Eliav
Keyword(s):  
Finite Field ◽  
Transition Matrix ◽  
Fock Space ◽  
Electronic States ◽  
Radiative Properties ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Matrix Elements ◽  
Transition Dipole ◽  
Transition Matrix Elements

Reliable information on transition matrix elements of various property operators between molecular electronic states is of crucial importance for predicting spectroscopic, electric, magnetic and radiative properties of molecules. The finite-field technique is a simple and rather accurate tool for evaluating transition matrix elements of first-order properties in the frames of the Fock space relativistic coupled cluster approach. We formulate and discuss the extension of this technique to the case of transitions between the electronic states associated with different sectors of the Fock space. Pilot applications to the evaluation of transition dipole moments between the closed-shell-like states (vacuum sector) and those dominated by single excitations of the Fermi vacuum (the $1h1p$ sector) in heavy atoms (Xe, Hg) and simple molecules of heavy element compounds (I${}_2$, TlF) are reported.

scholarly journals Finite-Field Calculations of Transition Properties by the Fock Space Relativistic Coupled Cluster Method: Transitions between Different Fock Space Sectors

Symmetry ◽  
2020 ◽  
Vol 12 (11) ◽  
pp. 1845
Author(s):  
Andréi Zaitsevskii ◽  
Alexander V. Oleynichenko ◽  
Ephraim Eliav
Keyword(s):  
Finite Field ◽  
Transition Matrix ◽  
Fock Space ◽  
Electronic States ◽  
Radiative Properties ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Matrix Elements ◽  
Transition Dipole ◽  
Transition Matrix Elements

Reliable information on transition matrix elements of various property operators between molecular electronic states is of crucial importance for predicting spectroscopic, electric, magnetic and radiative properties of molecules. The finite-field technique is a simple and rather accurate tool for evaluating transition matrix elements of first-order properties in the frames of the Fock space relativistic coupled cluster approach. We formulate and discuss the extension of this technique to the case of transitions between the electronic states associated with different sectors of the Fock space. Pilot applications to the evaluation of transition dipole moments between the closed-shell-like states (vacuum sector) and those dominated by single excitations of the Fermi vacuum (the 1h1p sector) in heavy atoms (Xe and Hg) and simple molecules of heavy element compounds (I2 and TlF) are reported.

Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock-space coupled cluster approach

2013 ◽  
Vol 34 (15) ◽  
pp. 1291-1310 ◽  
Author(s):  
Kalipada Adhikari ◽  
Sudip Chattopadhyay ◽  
Barin Kumar De ◽  
Amitava Sharma ◽  
Ranendu Kumar Nath ◽  
...  
Keyword(s):  
Fock Space ◽  
Ionization Potentials ◽  
Coupled Cluster ◽  
Cluster Approach

scholarly journals Erratum: Search of truncation of (N-1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via fock space coupled cluster approach

2013 ◽  
Vol 34 (24) ◽  
pp. 2133-2133
Author(s):  
Kalipada Adhikari ◽  
Sudip Chattopadhyay ◽  
Barin Kumar De ◽  
Amitava Sharma ◽  
Ranendu Kumar Nath ◽  
...  
Keyword(s):  
Fock Space ◽  
Ionization Potentials ◽  
Coupled Cluster ◽  
Cluster Approach
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