esta.gaussianBag.output_gaussian_adv
¶
gauss class to handle for the gaussian16 log file
gauss
¶
gauss class for the gaussian16 output file
get_atomic_positions()
¶
get atomic positions from the log file of gaussian
..important:: all the atomic positions are stored in pos_all array
get_all_atomic_positions()
¶
get all xyzs from log file of gaussian calculations.
get_xyz_file()
¶
get a single xyz file from atomic positions and atomic labels input.
.. note::
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:
.. note::
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:
.. note::
outfile: write data in a single xyz file specified by name outfile;
here outfile = prefix+""+'all'+'.xyz'
get_energies()
¶
extract energies from the gaussian log file
.. note:: 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 ..
https://www.cup.uni-muenchen.de/ch/compchem/vib/thermo1.html
get_forces()
¶
find the forces on all atoms along with max force, 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
get_homo_lumo()
¶
get homo, lumo, and band gaps in hartree (default) from log file of the gaussian, check whether spin polairsed system or not?