output

max_num_atoms_print

Value	An integer
Default	1000

When the number of atoms exceeds this value, molecular coordinates will be omitted from the output for clarity.

print_CHARMM

Prints details of the CHARMM force field used for the molecule, including all terms and their associated parameters.

print_GTO_shell

Prints the GTO (Gaussian-type orbital) shell parameters.

print_GTO_block

Prints GTO block information. A block refers to shells that share the same angular momentum, center, and primitive Gaussian exponents but have different contraction coefficients. This is useful when a general segmented basis set is used.

print_pp

Prints the pseudopotential parameters.

not_strict

Disables certain sanity checks. For example, Qbics normally raises an error in cases where the calculation is unreasonable, such as:

• The basis set and pseudopotential are inconsistent.
• The SCF procedure fails to converge.

If you are confident in what you are doing, you may add this option to bypass such checks. However, this is very dangerous and not recommended for general use.