Tip
All input files can be downloaded: Files.
thermo
This keyword defines the parameters for thermodynamic analysis based on frequency calculation results.
Options
- temp
Value
A real number
Default
298.15The temperature (in Kelvin) for thermodynamic analysis. The default value is
298.15K.
- pressure
Value
A real number
Default
1.The pressure (in atm) for thermodynamic analysis. The default value is
1.0atm.
- point_group_delta
Value
A real number
Default
0.01A threshold to determine the point group of the molecule. The default value is
0.01. The smallerpoint_group_delta, the more accurate the symmetry point group will be determined. However, a very small value may lead to failure in point group determination. If you encounter such problem, please increase this value gradually (e.g., to0.1).