esta.gaussianBag.xx__output_gaussian_adv0
¶
gauss class to handle for the gaussian16 output file
gauss
¶
gauss class for the gaussian16 output file
get_atomic_positions()
¶
get xyz from log file/output file of gaussian
Note: all the atomic positions are stored in pos_all array; you can use it as well
get_all_atomic_positions()
¶
get all xyz from log file/output file of gaussian
get_xyz_file()
¶
get xyz file by reading the atomic positions and atomic numbers:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_file()
¶
get all xyz file by reading the atomic positions and atomic numbers:
return:
outfile: write data in xyz file specified by name outfile
get_all_xyz_in_a_file(comment=None)
¶
get all xyz file by reading the atomic positions and atomic labels:
return:
outfile: write data in a single xyz file specified by name outfile
here outfile = prefix+""+'all'+'.xyz'
get_energies()
¶
get the energies from the gaussian log/output file
For example:
Zero-point correction= 0.018555 (Hartree/Particle) Thermal correction to Energy= 0.018650 Thermal correction to Enthalpy= 0.018681 Thermal correction to Gibbs Free Energy= 0.017917 Sum of electronic and zero-point Energies= -2538.604330 Sum of electronic and thermal Energies= -2538.604235 Sum of electronic and thermal Enthalpies= -2538.604203 Sum of electronic and thermal Free Energies= -2538.604968
SCF Done: E(UB3P86) = -2538.62288479 A.U.
and so on ..
get_forces()
¶
find the forces on all atoms max and min of all forces on atoms
parameters: self.filename: str name of the gaussian log file
get_natoms_dummy()
¶
get natoms if "NAtoms" string is not present in the gaussian log file