27 lines
512 B
YAML
27 lines
512 B
YAML
diceplayer:
|
|
type: both
|
|
switch_cyc: 3
|
|
max_cyc: 5
|
|
mem: 24
|
|
ncores: 20
|
|
qmprog: 'g16'
|
|
lps: no
|
|
ghosts: no
|
|
altsteps: 2000
|
|
|
|
dice:
|
|
nprocs: 1
|
|
nmol: [1, 200]
|
|
dens: 1.5
|
|
nstep: [200, 200]
|
|
vstep: 1000
|
|
isave: 30
|
|
outname: 'phb'
|
|
progname: '/home/hideyoshi/.local/bin/dice'
|
|
ljname: 'phb.ljc.example'
|
|
randominit: 'always'
|
|
seed: 12345
|
|
|
|
gaussian:
|
|
qmprog: 'g16'
|
|
level: 'MP2/aug-cc-pVDZ' |