Program Rotate

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

  1. iugeom, iuorb, iugemo, iuorbo
  2. iPrnFg
  3. Multi-read data record:
    1. NumRot, (IAxis(i), RotAngle(i), i = 1, NumRot)
    2. (Translate(i), i = 1, 3)

Definition of the input variables

iugeom
input unit with original geometry information.
iuorb
input unit with original orbital basis set and expansion coefficients information.
iugemo
output unit for geometry information of the rotated and translated molecule.
iuorbo
output unit for orbital basis set and expansion coefficients information of the rotated and translated molecule.
NumRot
an integer that specifies the number of rotations to perform.
IAxis(i)
an integer that specifies the axis for a rotation, 1 for x axis, 2 for y axis, and 3 for z axis.
RotAngle(i)
a real number that specifies the angle of rotation (in degrees) to perform about the axis specified by IAxis(i).
Translate(i)
real numbers that specify a translation of the molecule (in atomic units).