output

This keyword defines the details that should be output by Qbics.

Options

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.

not_strict

Cancel some sanity check. For example, Qbics will raise an error in situations when calculations are unreasonable, like:

• Basis set and pseudopotential do not consistent;

• An SCF does not converge.

However, if you really know what you are doing, you can add this option to cancel such sanity checks. This is very dangerous!