-
Notifications
You must be signed in to change notification settings - Fork 437
/
input.dat
52 lines (42 loc) · 1.36 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
#! SAPT(DFT) aug-cc-pVDZ computation for the water dimer interaction energy.
molecule dimer {
O -2.930978458 -0.216411437 0.000000000
H -3.655219777 1.440921844 0.000000000
H -1.133225297 0.076934530 0.000000000
--
O 2.552311356 0.210645882 0.000000000
H 3.175492012 -0.706268134 -1.433472544
H 3.175492012 -0.706268134 1.433472544
units bohr
}
set {
basis aug-cc-pvdz
e_convergence 1e-8
d_convergence 1e-8
sapt_dft_grac_shift_a 0.136
sapt_dft_grac_shift_b 0.136
SAPT_DFT_FUNCTIONAL PBE0
SAPT_DFT_MP2_DISP_ALG FISAPT
}
# No hybrid kernel & no exch-disp scaling & no delta HF
set SAPT_DFT_DO_DHF False
set SAPT_DFT_DO_HYBRID False
set SAPT_DFT_EXCH_DISP_SCALE_SCHEME none
energy('sapt(dft)', molecule=dimer)
if k in ["SAPT IND ENERGY", "CURRENT ENERGY"]:
ref = (v - DHF) / 1000.0
else:
ref = v / 1000.0
# No hybrid kernel & no exch-disp scaling
set SAPT_DFT_DO_DHF True
set SAPT_DFT_DO_HYBRID False
set SAPT_DFT_EXCH_DISP_SCALE_SCHEME none
energy('sapt(dft)', molecule=dimer)
# Hybrid kernel & exch-disp scaling (DISP)
set SAPT_DFT_DO_HYBRID True
set SAPT_DFT_EXCH_DISP_SCALE_SCHEME disp
energy('sapt(dft)', molecule=dimer)
# Hybrid kernel & exch-disp scaling (FIXED)
set SAPT_DFT_DO_HYBRID True
set SAPT_DFT_EXCH_DISP_SCALE_SCHEME fixed
energy('sapt(dft)', molecule=dimer)