def wrapper_test():
try:
init()
fun_methylene()
finally:
finish()
remove_plams_dir()
# Default imports
from qmworks import Settings, templates, run, rdkitTools
from noodles import gather
# User Defined imports
from math import sqrt
from qmworks.packages.SCM import dftb
from qmworks.components import PES_scan, select_max
import plams
# ========== =============
plams.init()
hartree2kcal = 627.5095
startvalue = {'C': 2.1, 'N': 1.9, 'O': 1.8}
settings = Settings()
settings.specific.dftb.dftb.scc.mixing = 0.15
settings.specific.dftb.dftb.scc.iterations = 200
settings.specific.dftb.geometry.iterations = 200
settings.specific.dftb.geometry.converge = "rad=0.002"
def calc_reactant(name):
smiles = {'C': '[CH2]=', 'N': '[NH]=', 'O': 'O='}[name[0]] +\
{'N': '[NH+]', 'O': '[O+]', 'S': '[S+]'}[name[1]] +\
{'C': '[CH2-]', 'N': '[NH-]', 'O': '[O-]'}[name[2]]
mol = rdkitTools.smiles2plams(smiles)
mol.properties.smiles = smiles
return dftb(templates.geometry.overlay(settings),
