from autochem import Settings sett=Settings() sett.input.contrl.runtyp='hessian' # sett.input.force.method='seminum' # big systems
#!/usr/bin/env python3
from autochem import GamessJob, Settings
import os
par = os.getcwd()
s = Settings()
s.input.contrl.runtyp = 'hessian'
s.input.force.method = 'seminum'
for path, _, files in os.walk('.'):
for file in files:
if file == 'equil.xyz' and 'cm5' not in path:
os.chdir(path)
print(os.getcwd())
GamessJob(fmo=True,
frags_in_subdir=True,
using='equil.xyz',
settings=s,
is_complex=True)
os.chdir(par)
from autochem import Settings sett=Settings() sett.bonds_to_split=[] # list of tuples
from autochem import Settings, GaussJob
from glob import glob
import os
xyz = glob("*xyz")[0]
gas_free = Settings()
gas_free.input.freq = True
gas_free.input.method = "M052X"
gas_free.input.basis = "6-311+g(d,p)"
gas_free.meta.time = "12:00:00"
gas_free.meta.mem = "96gb"
gas_free.meta.nproc = "24"
solv_free = Settings()
solv_free.input.freq = True
solv_free.input.method = "M052X"
solv_free.input.basis = "6-311+g(d,p)"
solv_free.input.scrf = "smd,solvent=water"
solv_free.meta.time = "12:00:00"
solv_free.meta.mem = "96gb"
solv_free.meta.nproc = "24"
gas_spec = Settings()
gas_spec.input.method = "wB97XD"
gas_spec.input.basis = "aug-cc-pVTZ"
gas_spec.meta.time = "12:00:00"
gas_spec.meta.mem = "96gb"
gas_spec.meta.nproc = "32"
jobs = {"gas_free": gas_free, "solv_free": solv_free, "gas_spec": gas_spec}
from autochem import Settings, PsiJob
from glob import glob
import os
##############################################################
# Currently no way of separating fragments without #
# asking for counterpoise correction, so use cp=True #
# and remove unneccesary files and clean up file structure #
##############################################################
sett = Settings()
sett.input.memory = '190gb'
sett.input.globals.basis = 'aug-cc-pvdz'
#####################
# Density fitting #
#####################
sett.input.globals.df_basis_scf = 'aug-cc-pvdz-jkfit'
sett.input.globals.df_basis_sapt = 'aug-cc-pvdz-ri'
# MP2 defaults need to be removed
sett.input.globals.S_ORTHOGONALIZATION = None
sett.input.globals.freeze_core = None
sett.input.unbound.set = "sapt {\n print 1\n}"
##############
# Job info #
##############
#!/usr/bin/env python3
from autochem import Settings, GaussJob, Molecule
import os
from glob import glob
cwd = os.getcwd()
sett = Settings()
sett.input.method = "M062X"
sett.input.basis = "Gen"
sett.input.polar = "Dipole" # print dipoles, might not be needed...
if os.environ["USER"] == "tm3124":
# gadi
sett.meta.ncpus = 48
sett.meta.mem = "160gb"
sett.meta.nodemem = "192gb"
sett.meta.time = "1:00:00"
sett.meta.partition = "normal"
sett.meta.jobfs = "200gb"
else:
# monarch
sett.meta.ncpus = 16
sett.meta.mem = "64gb"
sett.meta.nodemem = "64gb"
sett.meta.time = "2:00:00"
sett.meta.partition = "comp,short"
# basis sets from https://www.basissetexchange.org/
bsets = {}
bsets["NO"] = [