24 lines
427 B
YAML
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' |