output
This option defines the details that should be output by Qbics.
max_num_atoms_print
| Value | An integer |
| Default | 1000 |
When the number of atoms is greater than this value, the molecular coordinates will not be output for clarity.
print_CHARMM
Print details of the CHARMM force field used for the molecule, including all terms and their parameters.
print_GTO_shell
Print GTO shell parameters.
print_GTO_block
Print GTO block information. Here, block is the shells that share the same angular momentum, center, and primitive Gaussian exponents but different contraction coefficients. This is useful when general segmented basis set is used.
print_pp
Print pseudopotential parameters.