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Coupled-cluster approximation, open-shell molecules

The Pople corrections for higher excitations in CISD calculations result in a method called quadratic (Q) CISD, which can be regarded as an approximation to the coupled-cluster methods discussed in a separate section below. QCISD is available in the Gaussian series of programs, along with analytical derivatives and a method for the estimation of triple excitations called QCISD(T). Note that in Gaussian, CISD on open-shell molecules is performed with UHF MOs. Therefore, for such molecules, the methods just named should really be called UQCISD or UQCISD(T), respectively. [Pg.31]


See other pages where Coupled-cluster approximation, open-shell molecules is mentioned: [Pg.53]    [Pg.591]    [Pg.644]    [Pg.54]    [Pg.147]    [Pg.131]    [Pg.3813]    [Pg.116]    [Pg.104]    [Pg.3812]    [Pg.247]    [Pg.66]    [Pg.27]    [Pg.329]    [Pg.500]    [Pg.505]    [Pg.29]    [Pg.418]   


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Cluster coupled

Cluster molecules

Cluster open clusters

Clustered molecules

Clusters open-shell

Coupled approximation

Coupled-cluster approximation, open-shell

Molecules, coupling

Open shell

Open-shell molecules

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