1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
|
import os
from subprocess import Popen, PIPE, STDOUT
from ase import Atoms
from ase.calculators.turbomole import Turbomole
# Delete old coord, control, ... files, if exist
for f in ['coord',
'basis',
'energy',
'mos',
'statistics',
'control']:
if os.path.exists(f):
os.remove(f)
atoms = Atoms('H2', positions=[(0, 0, 0), (0, 0, 1.1)])
atoms.set_calculator(Turbomole()) # Writes a coord file as well
# Write all commands for the define command in a string
define_str = '\n\na coord\n*\nno\nb all sto-3g hondo\n*\neht\n\n\n\n*'
# Run define
p = Popen('define', stdout=PIPE, stdin=PIPE, stderr=STDOUT)
stdout = p.communicate(input=define_str)
# Run turbomole
atoms.get_potential_energy()
|
