def make_C4(path):
module.make_xyz(path)
file = path.split('.')[0] + '.xyz'
os.system('module load gaussian/g16a')
filename = path.split('.')[0] + '.zmat'
os.system('newzmat -ixyz -Ozmat -rebuildzmat ' + file + ' ' + filename)
f = open(filename, 'r')
lines = f.readlines()
f.close()
s1 = file.split('.')[0] + ".cfour : CCSD/aug-cc-pVTZ -- Comment line--\n\n"
s2 = filter(lines)
s3 = """
*ACES2(CALC=CCSD(T)
ABCDTYPE=AOBASIS
CC_PROG=ECC
BASIS=AUG-PVTZ
FROZEN_CORE=ON
SCF_CONV=10
SCF_MAXCYC=300
CC_CONV=10
CC_MAXCYC=200
LINEQ_CONV=10
LINEQ_MAXCY=150
OPT_MAXCYC=150
GEO_CONV=7
MEM_UNIT=GB
MEMORY=60
CHARGE=0
MULTIPLICITY=1)
"""
g = open(path.split('.')[0] + '.cfour', 'w')
g.write(s1 + s2 + s3)
g.close()
def xyz(filename, end):
if end == xyz:
return
print('Making xyz ...')
print('Exit status :', module.make_xyz(filename + '.' + end))