Getting Started

Installation

The Vibrational Analysis step is installed with SEAMM’s other plug-ins. To add or update it in an installation:

seamm-manager install vibrational-analysis-step

An example

The anharmonic frequencies and zero-point energy of water with ORCA, in a flowchart built from a spec (see the SEAMM documentation on building flowcharts):

title: Water VPT2
steps:
- Model Chemistry: {model chemistry: "ORCA:DFT@B3LYP/def2-SVP"}
- FromSMILESStep: {smiles string: O}
- Vibrational Analysis

The step optimizes the structure, computes the analytic Hessian and the Hessians at six displaced structures over ORCA’s MDI engine, and prints the fundamentals (here about 1583, 3609 and 3698 cm^-1, against harmonic 1638, 3788 and 3883) and the anharmonic zero-point energy (a correction of about -74 cm^-1). See the User Guide for the options.