-
Notifications
You must be signed in to change notification settings - Fork 437
/
input.dat
72 lines (54 loc) · 1.44 KB
/
input.dat
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
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
#! Extrapolated water energies - density-fitted version
import numpy as np
distributed = os.environ.get("_PSI4_USE_QCF", False)
if distributed:
from qcfractal.snowflake import FractalSnowflake
snowflake = FractalSnowflake()
client = snowflake.client()
molecule h2o {
O
H 1 1.0
H 1 1.0 2 104.5
}
# Use DF to save some time
set {
scf_type df
mp2_type df
e_convergence 7
reference rhf
}
h2o.update_geometry()
# SCF TESTS
scf_dz = energy('SCF/cc-pVDZ')
clean()
scf_tzvp = energy('SCF/def2-TZVP')
if distributed:
plan = energy('SCF/aug-cc-pV[23]Z', return_plan=True)
plan.compute(client)
snowflake.await_results()
scf_adtz = plan.get_psi_results(client)
else:
scf_adtz = energy('SCF/aug-cc-pV[23]Z')
if distributed:
plan = energy('SCF/[23]ZaPa-NR', return_plan=True)
plan.compute(client)
snowflake.await_results()
scf_zapa = plan.get_psi_results(client)
else:
scf_zapa = energy('SCF/[23]ZaPa-NR')
# Three point extrapolation
# scf_adtqz = energy('SCF/aug-cc-pV[D3Q]Z')
# MP2 TESTS
mp2_addz = energy('MP2/aug-cc-pV(D+d)Z')
clean()
mp2_atz = energy('MP2/aug-cc-pVTZ')
if distributed:
plan = energy('MP2/aug-cc-pV[2T]Z', return_plan=True)
plan.compute(client)
snowflake.await_results()
mp2_adtz = plan.get_psi_results(client)
else:
mp2_adtz = energy('MP2/aug-cc-pV[2T]Z')
# mp2_atqz = energy('MP2/aug-cc-pV[T,Q]Z')
if distributed:
snowflake.stop()