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Table 3 Atomic workflows of the basic operations sub-library

From: Multi-level meta-workflows: new concept for regularly occurring tasks in quantum chemistry

Atomic workflows

Functionality

Opt WF

Geometry optimization

Basic Opt WF

Geometry optimization with small basis set

Freq WF

Frequency calculation

TD WF

Time-dependent DFT calculation

Pop WF

Population analysis

Solv WF

Optimization in solvent