Cluster-in-Cluster Approach for Computing MP2-Level Vibrational Infrared Spectra of Large Molecular Clusters
Subodh S. Khire,
Takahito Nakajima,
Shridhar R. Gadre
Abstract:Constructing the Hessian matrix (HM) for large molecules demands huge computational resources. Here, we report a cluster-in-cluster (CIC) procedure for efficiently evaluating HM and dipole derivatives for large molecular clusters by employing the second-order Møller−Plesset perturbation (MP2) theory. The highlight of the proposal is the separation of the estimations of Hartree−Fock (HF) and post-HF components. The parent cluster with n molecules is divided (virtually) into n subclusters centering each monomer … Show more
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