scholarly journals Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach

2017 ◽  
Vol 13 (7) ◽  
pp. 3220-3227 ◽  
Author(s):  
Giovanni Bistoni ◽  
Christoph Riplinger ◽  
Yury Minenkov ◽  
Luigi Cavallo ◽  
Alexander A. Auer ◽  
...  
Keyword(s):  
Coupled Cluster ◽  
Correlation Effects ◽  
Natural Orbital ◽  
Cluster Calculations ◽  
Coupled Cluster 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.

Sign in / Sign up

Export Citation Format

Share Document