Explicitly Correlated Coupled Cluster Calculations for Propadienylidene (H2CCC)†

2010 ◽  
Vol 114 (36) ◽  
pp. 9782-9787 ◽  
Author(s):  
Peter Botschwina ◽  
Rainer Oswald
Keyword(s):  
Coupled Cluster ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations

Explicitly correlated coupled cluster calculations for the propargyl cation (H2C3H+) and related species

2011 ◽  
Vol 13 (17) ◽  
pp. 7921 ◽  
Author(s):  
Peter Botschwina ◽  
Rainer Oswald ◽  
Guntram Rauhut
Keyword(s):  
Related Species ◽  
Coupled Cluster ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations

Threshold Photoelectron Spectroscopy of the Methyl Radical Isotopomers, CH3, CH2D, CHD2and CD3: Synergy between VUV Synchrotron Radiation Experiments and Explicitly Correlated Coupled Cluster Calculations†

2010 ◽  
Vol 114 (14) ◽  
pp. 4818-4830 ◽  
Author(s):  
Bárbara K. Cunha de Miranda ◽  
Christian Alcaraz ◽  
Mohamed Elhanine ◽  
Bastian Noller ◽  
Patrick Hemberger ◽  
...  
Keyword(s):  
Synchrotron Radiation ◽  
Photoelectron Spectroscopy ◽  
Coupled Cluster ◽  
Methyl Radical ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations

Anharmonic frequencies of [F,C,N,X] isomers (X=O,S) obtained from explicitly correlated coupled-cluster calculations

2011 ◽  
Vol 387 (1-3) ◽  
pp. 1-4 ◽  
Author(s):  
V.-M. Rodriguez-Betancourtt ◽  
V.-M. Quezada-Navarro ◽  
M. Neff ◽  
G. Rauhut
Keyword(s):  
Coupled Cluster ◽  
Cluster Calculations ◽  
Anharmonic Frequencies ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations

The accuracy of atomization energies from explicitly correlated coupled-cluster calculations

2001 ◽  
Vol 115 (5) ◽  
pp. 2022-2032 ◽  
Author(s):  
Jozef Noga ◽  
Pierre Valiron ◽  
Wim Klopper
Keyword(s):  
Coupled Cluster ◽  
Cluster Calculations ◽  
Explicitly Correlated ◽  
Coupled Cluster Calculations
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