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input_gaussian1

esta.gaussianBag.input_gaussian1

GenerateCom

python class to generate input files (*.com file) for gaussian calculations

.. note:: work in progress: more componets are being added!!

author: skumar

__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, **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

  • .. note:: –

    %chk=opt.chk %nproc=26 %mem=5000MW

    p B3LYP/Def2SVP EmpiricalDispersion=GD3 opt=(maxcycles=60)

    opt cation

    1 1 O -0.407106382 1.443503609 0.802672557 .. so on

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!!)
  • ReStruct calculation ..