coordinates coronene-h2.xyz
charge      0
run         md
method      rhf
basis       3-21g
thermostat  langevin
tinit       2000
t0          2000

mdbc                 spherical
md_r1                     4.5
md_k1                     10.0
md_r2                     2.0
md_k2                      5.0
mdbc_hydrogen              yes
mdbc_t1                   3000
mdbc_t2                   1000
timings        yes
nstep          30000
gpus 2
maxit          50
scf            diis+a
timestep       0.5
restartmdfreq  10
end