A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr
نویسندگان
چکیده
منابع مشابه
General implementation of the relativistic coupled-cluster method.
We report the development of a general order relativistic coupled-cluster (CC) code. Our implementation is based on Kramers-paired molecular spinors, utilizes double group symmetry, and is applicable with the full Dirac-Coulomb and several approximate relativistic Hamiltonians. The available methods include iterative and perturbative single-reference CC approaches with arbitrary excitations as ...
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Mihály Kállay,1 H. S. Nataraj,1 B. K. Sahoo,2 B. P. Das,3 and Lucas Visscher4 1Department of Physical Chemistry and Materials Science, Budapest University of Technology and Economics, Budapest P.O. Box 91, H-1521 Hungary 2Theoretical Physics Division, Physical Research Laboratory, Ahmedabad 380009, India 3Indian Institute of Astrophysics, 560034 Bangalore, India 4Amsterdam Center for Multiscale...
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We report on recent results for strongly frustrated quantum J1–J2 antiferromagnets in dimensionality d = 1, 2, 3 obtained by the coupled cluster method (CCM). We demonstrate that the CCM in high orders of approximation allows us to investigate quantum phase transitions driven by frustration and to discuss novel quantum ground states. In detail we consider the ground-state properties of (i) the ...
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Full geometry optimizations using both singles and doubles coupled cluster theory with perturbative triple excitations, CCSD(T), and second order multi-reference perturbation theory, MRMP2, have been employed to predict the structure of Si9H12, a cluster commonly used in calculations to represent the Si(100) surface. Both levels of theory predict the structure of this cluster to be symmetric (n...
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ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts
سال: 2007
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s00214-007-0381-8