Transition moments and excited-state first-order properties in the coupled-cluster model CC2 using the resolution-of-the-identity approximation

Hättig, Christof; Köhn, Andreas
October 2002
Journal of Chemical Physics;10/15/2002, Vol. 117 Issue 15, p6939
Academic Journal
An implementation of transition moments and excited-state first-order properties is reported for the approximate coupled-cluster singles-and-doubles model (CC2) using the resolution of the identity (RI) approximation. In parallel to the previously reported code for the ground- and excited-state amplitude equations, we utilize a partitioned form of the CC2 equations and thus eliminate the need to store any N[SUP4] intermediates. This opens the perspective for applications on molecules with 30 and more atoms. The accuracy of the RI approximation is tested for a set of 29 molecules for the aug-cc-pVXZ (X = D, T, Q) basis sets in connection with the recently optimized auxiliary basis sets. These auxiliary basis sets are found to be sufficient even for the description of diffuse states. The RI error is compared to the usual basis set error and is demonstrated to be insignificant.


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