Example 4.30 xTB single-point calculation.
$molecule 0 1 Li 0.0000000000 0.0000000000 0.0000000000 H 0.0000000000 0.0000000000 1.6000000000 $end $rem JOBTYPE SP METHOD XTB SCF_ALGORITHM DIIS SCF_CONVERGENCE 6 $end
Example 4.31 xTB geometry optimization.
$molecule 0 1 H -1.21420 3.05899 0 Li -2.89084 3.09033 0 $end $rem JOBTYPE OPT METHOD XTB BASIS XTB SCF_ALGORITHM DIIS SCF_CONVERGENCE 5 XTB_FERMI_TEMP 300 $end