Level of theory model¶

TCKDB backend app models level of theory module

class tckdb.backend.app.models.level.Level(**kwargs)[source]¶

A class for representing a TCKDB Level item

Describing a level of theory

Examples:

Level(method='cbs-qb3')

Level(method='B3LYP',
      basis='6-31G(d,p)',
      dispersion='gd3bj')

Level(method='wB97xd',
      basis='def2TZVP',
      solvation_method='PCM',
      solvent='water',
      grid='UltraFine')

Level(method='DLPNO-CCSD(T)-F12',
      basis='cc-pVTZ-F12',
      auxiliary_basis='aug-cc-pVTZ/C cc-pVTZ-F12-CABS',
      level_arguments='tight-PNO',
      solvation_description='APFD/6-311+G(2d,p) SMD water '
                            'e_elect = e_DLPNO + sp_e_APFD_sol - sp_e_APFD_gas')

id¶

The primary key (not a user input)

Type: int

method¶

The method part of the level of theory

Type: str

basis¶

The basis set part of the level of theory

Type: str

auxiliary_basis¶

The auxiliary basis set part of the level of theory

Type: str

dispersion¶

The dispersion part of the level of theory, where relevant and if not included in the method

Type: str

grid¶

A description of the DFT grid, if applicable

Type: str

level_arguments¶

Additional arguments for defining a level, e.g., ‘normal-PNO’

Type: str

solvation_method¶

The solvation method used, e.g., ‘SMD’

Type: str

solvent¶

The considered solvent, e.g., ‘water’

Type: str

solvation_description¶

An optional description of the solvation method used if not standard

Type: str

species_opt¶