diceplayer:
    maxcyc: 3
    opt: no
    nprocs: 4
    qmprog: 'g16'
    lps: no
    ghosts: no
    altsteps: 20000

dice:
    ncores: 3
    nmol: [1, 50]
    dens: 0.75
    nstep: [4000, 6000]
    isave: 1000
    ljname: 'phb.ljc'
    outname: 'phb'
    randominit: 'first'

gaussian:
    level: 'MP2/aug-cc-pVDZ'
    keywords: 'freq=intmodes'