Format ‎(allouchear)‎

Format

The Gabedit Format

[Gabedit Format] (Sphe | Cart)

The workings are with Spherical or Cartezian gaussian Basis format, indicated by the Sphe or Cart keyword.

Coordinates of Atoms for the Electron Density/Molecular orbitals:

[Atoms] (Angs|AU)
element_name number atomic_number x y z
...

The workings are with Angstroms or Atomic Units, indicated by the Angs or AU keyword.

Specification of the basis-set consisting of contracted Gaussian Type Orbitals.

[Basis]
atom_sequence_number1 0
shell_label number_of_primitives 1.00
exponent_primitive_1 contraction_coefficient_1 (contraction_coefficient_1)
...
empty line
atom_sequence__number2 0
shell_label number_of_primitives 1.00
exponent_primitive_1 contraction_coefficient_1 (contraction_coefficient_1)
...
empty line
recognized shell_labels:

's','p','d','f','g','h','i','j','k','sp', 'sd', ....

For 'sp', 'sd'... shells two contraction coefficients must be given, for both first and second functions.

All workings with the [Basis] keyword are in Atomic Units.

Specification of the molecular orbitals.

The molecular orbitals and their occupation number are specified in the [MO] section. From this information a density matrix can be constructed.

[MO]
 Sym= symmetry_label_1
 Ene= mo_energy_1
 Spin= (Alpha|Beta)
 Occup= mo_occupation_number_1
 ao_number_1 mo_coefficient_1
 ...
 ao_number_n mo_coefficient_n
 ....
 Sym= symmetry_label_N
 Ene= mo_energy_N
 Spin= (Alpha|Beta)
 Occup= mo_occupation_number_N
 ao_number_1 mo_coefficient_1
 ...
 ao_number_n mo_coefficient_n

Specification of the atomic orbitals.

The atomic orbitals and their occupation number are specified in the [AO] section.
[AO]
Atom= Atomic Symbol_1
Sym= symmetry_label_1
Ene= ao_energy_1
Spin= (Alpha|Beta)
Occup= ao_occupation_number_1
ao_number_1 ao_coefficient_1
...
ao_number_n ao_coefficient_n
....
Atom= Atomic Symbol_i
Sym= symmetry_label_N
Ene= ao_energy_N
Spin= (Alpha|Beta)
Occup= ao_occupation_number_N
ao_number_1 ao_coefficient_1
...
ao_number_n ao_coefficient_n

Specification of frequencies and corresponding normal coordinates.

The atomic coordinates x,y,z and atomic displacements dx,dy,dz are all in Bohr (Atomic Unit of length).

[FREQ]
frequency_1
...
frequency_n
[FR-COORD]
atom_1_element_string x y z
...
atom_n_element_string x y z
[FR-NORM-COORD]
vibration vibration_number_1
atom_1_dx atom_1_dy atom_1_dz
...
atom_n_dx atom_n_dy atom_n_dz
....
vibration vibration_number_N
atom_1_dx atom_1_dy atom_1_dz
...
atom_n_dx atom_n_dy atom_n_dz
[INT]
ir_intensity_1 raman_intensity_1
...
ir_intensity_n raman_intensity_n

The Geometry Convergence section

The max-force, rms-force, max-step and rms-step sections are optional.
The atomic coordinates x,y,z are in angstroms unit.

[GEOCONV]
energy
geometry1_energy
...
geometryn_energy
max-force
geometry_1_maximum_force
...
geometry_n_maximum_force
rms-force
geometry_1_rms_force
...
geometry_n_rms_force
max-step
geometry_1_maximum_step
...
geometry_n_maximum_step
rms-step
geometry_1_rms_step
...
geometry_n_rms_step

[GEOMETRIES]
Number_of_atoms
title or empty line (Geometry number 1)
atom_1_element_string x y z
...
atom_(Number_of_atoms)_element_string x y z
...
...
...
Number_of_atoms
title or empty line (Geometry number n)
atom_1_element_string x y z
...
atom_(Number_of_atoms)_element_string x y z

allouchear

Navigation

Gabedit