Vitor Hideyoshi Nakazone Batista
2899031b71
Signed-off-by: Vitor Hideyoshi <vitor.h.n.batista@gmail.com>
22 lines
260 B
Plaintext
22 lines
260 B
Plaintext
# diceplayer
|
|
initcyc = 1
|
|
maxcyc = 3
|
|
opt = NO
|
|
nprocs = 2
|
|
qmprog = g09
|
|
lps = no
|
|
ghosts = no
|
|
altsteps = 20000
|
|
|
|
# dice
|
|
ncores = 1
|
|
nmol = 1 100
|
|
dens = 0.75
|
|
nstep = 40000 60000 50000
|
|
isave = 1000
|
|
ljname = phb.pot
|
|
outname = phb
|
|
|
|
# Gaussian
|
|
level = MP2/aug-cc-pVTZ
|