Provide charge and uhf information to xtb for consistency reasons, when xtb is only used as a driver for ancopt and external QM code. The charge and uhf information is not used when xtb is used as a driver for ANCopt with external QM code.
External code has the correct charge and unpaired electron information.
Provide charge and uhf information to xtb for consistency reasons, when xtb is only used as a driver for ancopt and external QM code. The charge and uhf information is not used when xtb is used as a driver for ANCopt with external QM code. External code has the correct charge and unpaired electron information.