dpdata.gaussian package
Submodules
dpdata.gaussian.gjf module
Generate Gaussian input file.
- dpdata.gaussian.gjf.detect_multiplicity(symbols: ndarray) int[source]
Find the minimal multiplicity of the given molecules.
- Parameters:
- symbolsnp.ndarray
element symbols; virtual elements are not supported
- Returns:
- int
spin multiplicity
- dpdata.gaussian.gjf.make_gaussian_input(sys_data: dict, keywords: str | list[str], multiplicity: str | int = 'auto', charge: int = 0, fragment_guesses: bool = False, basis_set: str | None = None, keywords_high_multiplicity: str | None = None, nproc: int = 1) str[source]
Make gaussian input file.
- Parameters:
- sys_datadict
system data
- keywordsstr or list[str]
Gaussian keywords, e.g. force b3lyp/6-31g**. If a list, run multiple steps
- multiplicitystr or int, default=auto
spin multiplicity state. It can be a number. If auto, multiplicity will be detected automatically, with the following rules:
- fragment_guesses=True
multiplicity will +1 for each radical, and +2 for each oxygen molecule
- fragment_guesses=False
multiplicity will be 1 or 2, but +2 for each oxygen molecule
- chargeint, default=0
molecule charge. Only used when charge is not provided by the system
- fragment_guessesbool, default=False
initial guess generated from fragment guesses. If True, multiplicity should be auto
- basis_setstr, default=None
custom basis set
- keywords_high_multiplicitystr, default=None
keywords for points with multiple raicals. multiplicity should be auto. If not set, fallback to normal keywords
- nprocint, default=1
Number of CPUs to use
- Returns:
- str
gjf output string