Rovibrational Dynamics of RbCs on its Lowest 1,3Σ+ Potential Curves Calculated by Coupled Cluster Method with All-Electron Basis Set

2012 ◽  
Vol 116 (46) ◽  
pp. 11101-11106 ◽  
Author(s):  
Yonggang Yang ◽  
Xiaomeng Liu ◽  
Yanting Zhao ◽  
Liantuan Xiao ◽  
Suotang Jia
Keyword(s):  
Basis Set ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Potential Curves

Study of potential curves by UHF-type methods. Linearized coupled cluster methods with double substitution

1985 ◽  
Vol 50 (5) ◽  
pp. 995-1000
Author(s):  
Viliam Klimo ◽  
Jozef Tiňo
Keyword(s):  
Potential Energy ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Internuclear Distances ◽  
Full Ci ◽  
Double Substitution ◽  
Cluster Methods ◽  
Potential Curves ◽  
Reference Functions

The potential energy curves have ben calculated for LiH, Li2, and N2 molecules by means of the L-CCD method (Linearized Coupled Cluster Method with Double Substitutions) based on the UHF and RHF reference functions. With each of the molecules, peculiarities are discussed of the description of the curves by the UHF-type methods on the basis of comparison with the full CI or experimental curves. The L-CCD(UHF) method gives a qualitatively correct course within the whole range of internuclear distances.

The relativistic coupled-cluster method: transition energies of bismuth and eka-bismuth

1998 ◽  
Vol 94 (1) ◽  
pp. 181-187 ◽  
Author(s):  
EPHRAIM ELIAV ◽  
UZI KALDOR ◽  
YASUYUKI ISHIKAWA
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Transition Energies

A Multi-Layer Approach to the Equation of Motion Coupled-Cluster Method for the Electron Affinity

2020 ◽  
Author(s):  
Soumi Haldar ◽  
Achintya Kumar Dutta
Keyword(s):  
Electron Affinity ◽  
Electron Attachment ◽  
Equation Of Motion ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Large Molecules ◽  
Layer Method ◽  
Speed Up ◽  
Attachment Process

We have presented a multi-layer implementation of the equation of motion coupled-cluster method for the electron affinity, based on local and pair natural orbitals. The method gives consistent accuracy for both localized and delocalized anionic states. It results in many fold speedup in computational timing as compared to the canonical and DLPNO based implementation of the EA-EOM-CCSD method. We have also developed an explicit fragment-based approach which can lead to even higher speed-up with little loss in accuracy. The multi-layer method can be used to treat the environmental effect of both bonded and non-bonded nature on the electron attachment process in large molecules.<br>

Coupled-cluster method in Fock space. II. Brueckner-Hartree-Fock method

1985 ◽  
Vol 32 (2) ◽  
pp. 743-747 ◽  
Author(s):  
Leszek Z. Stolarczyk ◽  
Hendrik J. Monkhorst
Keyword(s):  
Fock Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Hartree Fock

Intermediate Hamiltonian Hilbert space coupled cluster method: Theory and pilot application

2009 ◽  
Vol 109 (13) ◽  
pp. 2909-2915 ◽  
Author(s):  
Ephraim Eliav ◽  
Anastasia Borschevsky ◽  
K. R. Shamasundar ◽  
Sourav Pal ◽  
Uzi Kaldor
Keyword(s):  
Hilbert Space ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method
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