Title of article :
Linear response CC2 triplet excitation energies
Author/Authors :
Hald، نويسنده , , Kasper and Hنttig، نويسنده , , Christof and Yeager، نويسنده , , Danny L. and Jّrgensen، نويسنده , , Poul، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2000
Pages :
11
From page :
291
To page :
301
Abstract :
We report an atomic integral direct implementation of the approximate coupled-cluster singles and doubles method CC2 for the triplet excitation energies of closed shell molecules. Employing an explicitly spin-coupled triplet excitation space we obtain a compact and efficient formulation which needs approximately the same operation count as required for singlet excitation energies. Compared to a spin orbital based approach this gives a reduction by about a factor of 3. A basis set study employing basis sets with up to 432 functions is presented for the lowest triplet excitations in benzene and the results are compared with other theoretical and experimental results.
Journal title :
Chemical Physics Letters
Serial Year :
2000
Journal title :
Chemical Physics Letters
Record number :
1771264
Link To Document :
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