Performance of different density functionals for the calculation of vibrational frequencies with vibrational coupled cluster method in bosonic representation

2017 ◽  
Vol 137 (1) ◽  
Author(s):  
Lalitha Ravichandran ◽  
Subrata Banik
Keyword(s):  
Vibrational Frequencies ◽  
Cluster Method ◽  
Coupled Cluster ◽  
Density Functionals ◽  
Coupled Cluster Method ◽  
Bosonic Representation

Raman spectral calculation by vibrational coupled-cluster method in bosonic representation

2017 ◽  
Vol 115 (21-22) ◽  
pp. 2755-2764 ◽  
Author(s):  
Subrata Banik ◽  
Lalitha Ravichandran ◽  
M. Durga Prasad
Keyword(s):  
Cluster Method ◽  
Coupled Cluster ◽  
Coupled Cluster Method ◽  
Raman Spectral ◽  
Bosonic Representation

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>

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