{#
software = "crest"
jobtype = "conformers"
requires = ["nprocs"]
description = "CREST iMTD-GC conformer ensemble search"
#}
# CREST input file
input='{{ name }}.xyz'
runtype='imtd-gc'
multilevelopt=false

# parallelization
threads={{ nprocs }}

# calculation data
[calculation]
[[calculation.level]]
method="gfnff"
weight=1.0

[[calculation.constraints]]
bonds='all'

[[calculation.level]]
method='gfn2'

# molecular dynamics data (active for GFN-FF level only)
[dynamics]
active=[1]
