Coupled Cluster Calculations: Ovos as an Alternative Avenue Towards Treating Still Larger Molecules
作者： Pavel Neogrády , Michal Pitoňák , Jaroslav Granatier , Miroslav Urban
DOI: 10.1007/978-90-481-2885-3_16
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摘要: An overview of basic principles and different concepts the Optimized Virtual Orbital Space (OVOS) method its applications is presented. The objective to show that OVOS a tool allows extending applicability Coupled Cluster calculations larger systems with basis sets it was possible before. We describe some instruments which serve as measure accuracy CC calculation upon truncation supplemented short outline how get balanced reduction virtual orbital space for all species participating in, e.g., reaction or interaction energies. demonstrate performance technique in areas, including molecular electric properties, electron affinities, intermolecular interactions other applications. also present examples large scale CCSD(T) calculations, illustrate computational efficiency approach.
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