title: Facilitating Minima Search for Large Water Clusters at the MP2 Level via Molecular Tailoring.
abstract: Water clusters (H2O)20 and (H2O)25 are explored at the Møller-Plesset second-order perturbation (MP2) level of theory. Geometry optimization is carried out on favorable structures, initially generated by the temperature basin paving (TBP) method, utilizing the fragment-based molecular tailoring approach (MTA). MTA-based stabilization energies at the complete basis set limit are accurately estimated by grafting the energy correction using a smaller basis set. For prototypical cases, the minima are established via MTA-based vibrational frequency calculations at the MP2/aug-cc-pVDZ level. The potential of MTA in tackling large clusters is further demonstrated by performing geometry optimization at MP2/aug-cc-pVDZ starting with the global minimum of (H2O)30 reported by Monte Carlo (MC) and molecular dynamics (MD) investigations. The present study brings out the efficacy of MTA in performing computationally expensive ab initio calculations with minimal off-the-shelf hardware without significant loss of accuracy.
authors: †Department of Chemistry, Indian Institute of Technology, Kanpur - 208016, India.
authors: Jonathan P
authors: JP
authors: Furtado
authors: †Department of Chemistry, Indian Institute of Technology, Kanpur - 208016, India.
authors: Anuja P
authors: AP
authors: Rahalkar
authors: ‡School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi - 110067, India.
authors: Sudhanshu
authors: S
authors: Shanker
authors: ‡School of Computational and Integrative Sciences, Jawaharlal Nehru University, New Delhi - 110067, India.
authors: Pradipta
authors: P
authors: Bandyopadhyay
authors: †Department of Chemistry, Indian Institute of Technology, Kanpur - 208016, India.
authors: Shridhar R
authors: SR
authors: Gadre
keywords: Hessian matrix; Møller−Plesset second order perturbation (MP2) theory; ab initio methods; complete basis set limit; large water clusters; molecular tailoring approach