Stationary points of the potential surface for the reaction F− + CH3Cl → FCH3 + Cl−: Results of large-scale coupled cluster calculations

1997 ◽  
Vol 101 (3) ◽  
pp. 387-390 ◽  
Author(s):  
P. Botschwina ◽  
M. Horn ◽  
S. Seeger ◽  
R. Oswald
Keyword(s):  
Large Scale ◽  
Potential Surface ◽  
Stationary Points ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Coupled Cluster Calculations

A theoretical investigation of the silicon-carbon chain molecule SiC8

2000 ◽  
Vol 214 (6) ◽  
Author(s):  
Peter Botschwina ◽  
B. Schulz ◽  
Rainer Oswald ◽  
H. Stoll
Keyword(s):  
Theoretical Investigation ◽  
Large Scale ◽  
Carbon Chain ◽  
Coupled Cluster ◽  
Chain Molecule ◽  
Cluster Calculations ◽  
Silicon Carbon ◽  
Coupled Cluster Calculations

Large-scale coupled cluster calculations have been carried out for linear SiC

Toward Enabling Large-Scale Open-Shell Equation-of-Motion Coupled Cluster Calculations: Triplet States of β-Carotene

2014 ◽  
Vol 118 (39) ◽  
pp. 9087-9093 ◽  
Author(s):  
Han-Shi Hu ◽  
Kiran Bhaskaran-Nair ◽  
Edoardo Aprà ◽  
Niranjan Govind ◽  
Karol Kowalski
Keyword(s):  
Large Scale ◽  
Open Shell ◽  
Equation Of Motion ◽  
Coupled Cluster ◽  
Triplet States ◽  
Cluster Calculations ◽  
Shell Equation ◽  
Β Carotene ◽  
Coupled Cluster Calculations
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