output
This keyword defines the details that should be output by Qbics.
Options
- max_num_atoms_print
Value
An integer
Default
1000When 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!