User Guide¶

Energy¶

The energy is calculated for all MIM calculations.

Gradient¶

The first derivative of the energy is computed either analytically (if available for specific method in quantum chemistry backend) or numerically.

Geometry Optmizations¶

You are able to run geometery optimizations within the MIM framework. This is set in the input file that is edited before running calculation.

Hessian¶

The second derivative of the energy is computed either analytically (if available for specific method in quantum chemistry backend) or numerically.

Atomic Polar Tensors¶

The atomic polar tensors can be computed using the derivative of the dipole moment with respect to the mass-weighted atomic coords or using the finite field method.

Infrared Intensities¶

You can compute IR intensities from the APTs or tensors computed using the finite field method.