esta.gaussianBag.input_gaussian1_1Dec2023
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GenerateCom
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python class to generate input files (*.com file) for gaussian calculations
.. note:: basic key parameters are added by default in the different type of calculations!
author: skumar
__init__(xyzfile, charge, multiplicity, cal_type)
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class to generate input files (*.com file) for gaussian calculations
read_xyz()
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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, **extra_tags)
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Parameters:
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func_bais–information for the functional and basis
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dispersion–dispersion interactions
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solvent–solvent for the reaction
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chk_filename–name of the chk file where data for subsequent calculations can be used for.
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extra_tags–a dictionary containing gaussian related parameters, e.g. nosymm or ultrafine etc.
Returns:
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input(com gaussian file containing info of atomic structure as well) –as other parameters
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.. note::–see an example input file for different type of calculations in gaussian manual or other relevant sites.
write_input_oniom()
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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!!)