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THE JOURNAL OF CHEMICAL PHYSICS 135, 084104 (2011) Breaking the carbon dimer: The challenges of multiple bond dissociation
 

Summary: THE JOURNAL OF CHEMICAL PHYSICS 135, 084104 (2011)
Breaking the carbon dimer: The challenges of multiple bond dissociation
with full configuration interaction quantum Monte Carlo methods
George H. Booth,1,a)
Deidre Cleland,1
Alex J. W. Thom,1,2
and Ali Alavi1,b)
1
Chemistry Department, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, United Kingdom
2
Chemistry Department, Imperial College London, London SW7 2AZ, United Kingdom
(Received 4 April 2011; accepted 13 July 2011; published online 22 August 2011)
The full configuration interaction quantum Monte Carlo (FCIQMC) method, as well as its "initia-
tor" extension (i-FCIQMC), is used to tackle the complex electronic structure of the carbon dimer
across the entire dissociation reaction coordinate, as a prototypical example of a strongly correlated
molecular system. Various basis sets of increasing size up to the large cc-pVQZ are used, spanning a
fully accessible N-electron basis of over 1012
Slater determinants, and the accuracy of the method is
demonstrated in each basis set. Convergence to the FCI limit is achieved in the largest basis with only
O[107

  

Source: Alavi, Ali - Department of Chemistry, University of Cambridge

 

Collections: Chemistry