esta.gaussianBag.input_gaussian
¶
GenerateCom
¶
class to generate input files (*.com file) for gaussian calculations
.. note:: basic key parameters are added by default in the different type of calculations!
__init__(xyzfile, charge, multiplicity, cal_type)
¶
class to generate input files (*.com file) for gaussian calculations
read_xyz()
¶
Parameters
filename : str xyz file name
Returns
atomic positions : array rank 2 array of shape (natoms, 3) atomic labels : list/array of strings rank 1 array of atomic labels strings : string string mentioning the units of coordinates
write_com(func_basis=None, dispersion=None, solvent=None, chk_file_prefix=None, nproc=None, memory=None, redund_tags=None, **extra_tags)
¶
Parameters:
-
func_bais–information for the functional and basis
-
dispersion–dispersion interactions
-
solvent–solvent for the reaction
-
chk_filename–name of the chk file where data for subsequent calculations can be used for.
-
extra_tags–a dictionary containing gaussian related parameters, e.g. nosymm or ultrafine etc.
Returns:
-
input(com gaussian file containing info of atomic structure as well) –as other parameters
Notes
see an example input file for different type of calculations in gaussian manual or other relevant sites.
Examples:
see the script_gaussian directory for examples of different types of calculations
write_input_oniom()
¶
get input file for the oniom-msm method by suzuki etal. (ICReDD) for:
- saddle calculations (see general folder for the implementation)
- EQ/TS sampling calculations (this may not be possible as I tried setting up the calculation, but failed!!)