def new_files(con, HFcon, B3con, BHHcon):
gen.clear_ins()
gen.clear_outs()
gen.generate_ins(con, HFcon, B3con, BHHcon)
os.system("qchem water.in > water.out")
os.system("qchem watera.in > watera.out")
os.system("qchem waterHF.in > waterHF.out")
os.system("qchem waterHFa.in > waterHFa.out")
os.system("qchem waterB3LYP.in > waterB3LYP.out")
os.system("qchem waterB3LYPa.in > waterB3LYPa.out")
os.system("qchem waterBHHLYP.in > waterBHHLYP.out")
os.system("qchem waterBHHLYPa.in > waterBHHLYPa.out")
def new_files(con, HFcon, B3con, BHHcon, filename):
nm = filename
gen.clear(nm)
gen.generate_ins(con, HFcon, B3con, BHHcon, nm)
os.system("qchem " + nm + "0.in > " + nm + ".out")
os.system("qchem " + nm + "a0.in > " + nm + "a.out")
os.system("qchem " + nm + "HF0.in > " + nm + "HF.out")
os.system("qchem " + nm + "HFa0.in > " + nm + "HFa.out")
os.system("qchem " + nm + "B3LYP0.in > " + nm + "B3LYP.out")
os.system("qchem " + nm + "B3LYPa0.in > " + nm + "B3LYPa.out")
os.system("qchem " + nm + "BHHLYP0.in > " + nm + "BHHLYP.out")
os.system("qchem " + nm + "BHHLYPa0.in > " + nm + "BHHLYPa.out")
def new_files(con, HFcon, B3con, BHHcon, filename):
nm = filename
gen.clear(nm)
gen.generate_ins(con, HFcon, B3con, BHHcon, nm)
os.system("qchem ins/" + nm + ".in > outs/" + nm + ".out")
os.system("qchem ins/" + nm + "c.in > outs/" + nm + "c.out")
os.system("qchem ins/" + nm + "HF.in > outs/" + nm + "HF.out")
os.system("qchem ins/" + nm + "HFc.in > outs/" + nm + "HFc.out")
os.system("qchem ins/" + nm + "B3LYP.in > outs/" + nm + "B3LYP.out")
os.system("qchem ins/" + nm + "B3LYPc.in > outs/" + nm + "B3LYPc.out")
os.system("qchem ins/" + nm + "BHHLYP.in > outs/" + nm + "BHHLYP.out")
os.system("qchem ins/" + nm + "BHHLYPc.in > outs/" + nm + "BHHLYPc.out")