Molecular Orbitals file

This file contains the molecular orbital coefficients. These are arranged as [num_ao, num_mo] array. This file is obtained automatically from the trex2champ.py converter. Please note that the AOs in this file follow the trexio convention of AO ordering.

For example, Four p-type shells of AOs will be arranged alphabetically as

X Y Z X Y Z X Y Z X Y Z

Two d-type shells of AOs will be arranged alphabetically as

XX XY XZ YY YZ ZZ XX XY XZ YY YZ ZZ

and so on.

The .lcao or .orb file has the following format.

lcao  226 200  1
...
...

end

The number 226 will be number of AOs, 200 will be number of orbitals, 1 will be number of types of orbitals.