OpenFF Recharge documentation

openff-recharge

openff.recharge.esp.ESPSettings

model openff.recharge.esp.ESPSettings

Bases: BaseModel

A class which contains the settings to use in an ESP calculation.

Fields

• basis (str)

• grid_settings (Union[openff.recharge.grids._grids.LatticeGridSettings, openff.recharge.grids._grids.MSKGridSettings])

• method (str)

• pcm_settings (Optional[openff.recharge.esp._esp.PCMSettings])

• psi4_dft_grid_settings (openff.recharge.esp._esp.DFTGridSettings)

field basis: str = '6-31g*'

The basis set to use in the ESP calculation.

field method: str = 'hf'

The method to use in the ESP calculation.

field grid_settings: Union[openff.recharge.grids._grids.LatticeGridSettings, openff.recharge.grids._grids.MSKGridSettings] [Required]

The settings to use when generating the grid to generate the electrostatic potential on.

field pcm_settings: Optional[openff.recharge.esp._esp.PCMSettings] = None

The settings to use if including a polarizable continuum model in the ESP calculation.

field psi4_dft_grid_settings: openff.recharge.esp._esp.DFTGridSettings = DFTGridSettings.Default

The DFT grid settings to use when performing computations with Psi4.