scholarly journals Pair natural orbital and canonical coupled cluster reaction enthalpies involving light to heavy alkali and alkaline earth metals: the importance of sub-valence correlation

2017 ◽  
Vol 19 (14) ◽  
pp. 9374-9391 ◽  
Author(s):  
Yury Minenkov ◽  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Alexander A. Auer ◽  
Frank Neese ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Alkaline Earth ◽  
Valence Electron ◽  
Alkaline Earth Metals ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Critical Importance ◽  
Natural Orbital ◽  
Cluster Reaction ◽  
Electron Correlation Effects

The sub-valence electron correlation effects are of critical importance for accurate energetics of alkali and alkaline-earth complexes from (DLPNO-)CCSD(T) calculations.

Towards accurate prediction for laser-coolable molecules: relativistic coupled-cluster calculations for yttrium monoxide and prospects for improving its laser cooling efficiencies

2020 ◽  
Vol 22 (45) ◽  
pp. 26167-26177
Author(s):  
Chaoqun Zhang ◽  
Hannah Korslund ◽  
Yewei Wu ◽  
Shiqian Ding ◽  
Lan Cheng
Keyword(s):  
Laser Cooling ◽  
Electron Correlation ◽  
Accurate Prediction ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Cluster Calculations ◽  
Accurate Treatment ◽  
Electron Correlation Effects ◽  
Coupled Cluster Calculations

Benchmark relativistic coupled-cluster calculations for yttrium monoxide (YO) with accurate treatment of relativistic and electron correlation effects are reported.

scholarly journals Electron correlation effects of the ThO and ThS molecules in the spinor basis. A relativistic coupled cluster study of ground and excited states properties

2018 ◽  
Vol 20 (36) ◽  
pp. 23424-23432 ◽  
Author(s):  
Paweł Tecmer ◽  
Cristina E. González-Espinoza
Keyword(s):  
Detailed Analysis ◽  
Excited States ◽  
Electron Correlation ◽  
Coupled Cluster ◽  
Correlation Effects ◽  
Spectroscopic Parameters ◽  
Electron Correlation Effects ◽  
Spinor Basis

Our study provides a reliable set of spectroscopic parameters and a detailed analysis of the electron correlation effects in the ThO and ThS molecules.

Quantifying electron-correlation effects in small coinage-metal clusters by ab initio calculations

2021 ◽  
Author(s):  
Victor Giovanni de Pina ◽  
Bráulio Gabriel Alencar Brito ◽  
Guo -Q Hai ◽  
Ladir Cândido
Keyword(s):  
Monte Carlo ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electron Correlation ◽  
Metal Clusters ◽  
Correlation Effects ◽  
Diffusion Monte Carlo ◽  
Coinage Metal ◽  
Electron Correlation Effects ◽  
Fixed Node

We investigate many-electron correlation effects in neutral and charged coinage-metal clusters Cun, Agn, and Aun (n = 1 − 4) by ab initio calculations using fixed-node diffusion Monte Carlo (FN-DMC)...

BS DFT and BS HDFT studies of CrCr sextuple bond from the viewpoint of electron correlation effects

2009 ◽  
Vol 109 (14) ◽  
pp. 3315-3324 ◽  
Author(s):  
Yasutaka Kitagawa ◽  
Yasuyuki Nakanishi ◽  
Toru Saito ◽  
Takashi Kawakami ◽  
Mitsutaka Okumura ◽  
...  
Keyword(s):  
Electron Correlation ◽  
Correlation Effects ◽  
Electron Correlation Effects
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