This program reads in geometry and orbitals and performs rotations
and a translation of the molecule.
The rotations are performed in order and then the translation is performed.
Input data records
iugeom, iuorb, iugemo, iuorbo
- Multi-read data record:
NumRot, (IAxis(i), RotAngle(i), i = 1, NumRot)
(Translate(i), i = 1, 3)
Definition of the input variables
- input unit with original geometry information.
- input unit with original orbital basis set and expansion coefficients information.
- output unit for geometry information of the rotated and translated molecule.
- output unit for orbital basis set and expansion coefficients information
of the rotated and translated molecule.
- an integer that specifies the number of rotations to perform.
- an integer that specifies the axis for a rotation,
1 for x axis, 2 for y axis, and 3 for z axis.
- a real number that specifies
the angle of rotation (in degrees) to perform about the axis specified by
- real numbers that specify a translation of the molecule (in atomic units).