Files
DicePlayer/control.example.yml

24 lines
427 B
YAML

diceplayer:
opt: no
mem: 24
maxcyc: 5
ncores: 5
nprocs: 4
qmprog: 'g16'
lps: no
ghosts: no
altsteps: 2000
dice:
nmol: [1, 100]
dens: 1.5
nstep: [2000, 3000]
isave: 1000
outname: 'phb'
progname: '~/.local/bin/dice'
ljname: 'phb.ljc'
randominit: 'always'
gaussian:
qmprog: 'g16'
level: 'MP2/aug-cc-pVDZ'