Quadratic configuration interaction
Encyclopedia
Quadratic configuration interaction (QCI) is an extension of Configuration interaction
Configuration interaction
Configuration interaction is a post-Hartree–Fock linear variational method for solving the nonrelativistic Schrödinger equation within the Born–Oppenheimer approximation for a quantum chemical multi-electron system. Mathematically, configuration simply describes the linear combination...

 that corrects for size-consistency
Size consistency
In quantum chemistry, size consistency is a property that guarantees the consistency of the energy behavior when interaction between the involved molecular system is nullified ....

 errors in the all singles and double excitation CI methods (CISD).

Size-consistency
Size consistency
In quantum chemistry, size consistency is a property that guarantees the consistency of the energy behavior when interaction between the involved molecular system is nullified ....

 means that the energy of two non-interacting (i.e. at large distance apart) molecules calculated directly will be the sum of the energies of the two molecules calculated separately. This method called QCISD was developed in the group of John Pople
John Pople
Sir John Anthony Pople, KBE, FRS, was a Nobel-Prize winning theoretical chemist. Born in Burnham-on-Sea, Somerset, England, he attended Bristol Grammar School. He won a scholarship to Trinity College, Cambridge in 1943. He received his B. A. in 1946. Between 1945 and 1947 he worked at the Bristol...

. It gives results that are comparable to the Coupled cluster
Coupled cluster
Coupled cluster is a numerical technique used for describing many-body systems. Its most common use is as one of several quantum chemical post-Hartree–Fock ab initio quantum chemistry methods in the field of computational chemistry...

method CCSD QCISD can be improved by the same perturbative inclusion of unlinked triples to give QCISD(T). This gives similar results to CCSD(T).
The source of this article is wikipedia, the free encyclopedia.  The text of this article is licensed under the GFDL.
 
x
OK