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Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
#+TITLE: Data for Tests
# -*- org-image-actual-width: 300 -*-
* CHBrClF
This test is the all-electron Hartree-Fock wave function of CHClBr,
in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
diffuse and compact Gaussians, with large and small contractions,
and with a high maximum angular momentum.
[[./chbrclf.png]]
| Number of atoms | 5 |
| Number of alpha electrons | 34 |
| Number of beta electrons | 34 |
| Max number of primitives | 15 |
| Highest angular momentum | F |
| Atomic basis set | aug-cc-pVTZ |
| Nuclear repulsion energy | 318.2309879436158 |
| Number of primitives | 502 |
| Number of cartesian basis functions | 263 |
| Number of molecular orbitals | 224 |
| Hartree-Fock energy | -3169.90467157 Ha |
** XYZ coordinates
#+BEGIN_example
5
CHBrClF
C 0.580107 0.471341 0.411546
H 0.618322 0.595674 1.499355
F 0.786938 1.650849 -0.204021
Cl 1.850884 -0.689476 -0.067323
Br -1.218470 -0.187436 -0.028227
#+END_example
Nuclear coordinates are stored in atomic units in transposed format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_nucl_num ((int64_t) 5)
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_charge[chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_nucl_coord[3][chbrclf_nucl_num] =
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
{ 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
{ 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
#+end_src
** Atomic basis set
#+BEGIN_example
HYDROGEN
S 5
1 3.387000E+01 6.068000E-03
2 5.095000E+00 4.530800E-02
3 1.159000E+00 2.028220E-01
4 3.258000E-01 5.039030E-01
5 1.027000E-01 3.834210E-01
S 1
1 3.258000E-01 1.000000E+00
S 1
1 1.027000E-01 1.000000E+00
S 1
1 0.0252600 1.0000000
P 1
1 1.407000E+00 1.000000E+00
P 1
1 3.880000E-01 1.000000E+00
P 1
1 0.1020000 1.0000000
D 1
1 1.057000E+00 1.0000000
D 1
1 0.2470000 1.0000000
CARBON
S 10
1 8.236000E+03 5.310000E-04
2 1.235000E+03 4.108000E-03
3 2.808000E+02 2.108700E-02
4 7.927000E+01 8.185300E-02
5 2.559000E+01 2.348170E-01
6 8.997000E+00 4.344010E-01
7 3.319000E+00 3.461290E-01
8 9.059000E-01 3.937800E-02
9 3.643000E-01 -8.983000E-03
10 1.285000E-01 2.385000E-03
S 10
1 8.236000E+03 -1.130000E-04
2 1.235000E+03 -8.780000E-04
3 2.808000E+02 -4.540000E-03
4 7.927000E+01 -1.813300E-02
5 2.559000E+01 -5.576000E-02
6 8.997000E+00 -1.268950E-01
7 3.319000E+00 -1.703520E-01
8 9.059000E-01 1.403820E-01
9 3.643000E-01 5.986840E-01
10 1.285000E-01 3.953890E-01
S 1
1 9.059000E-01 1.000000E+00
S 1
1 1.285000E-01 1.000000E+00
S 1
1 0.0440200 1.0000000
P 5
1 1.871000E+01 1.403100E-02
2 4.133000E+00 8.686600E-02
3 1.200000E+00 2.902160E-01
4 3.827000E-01 5.010080E-01
5 1.209000E-01 3.434060E-01
P 1
1 3.827000E-01 1.000000E+00
P 1
1 1.209000E-01 1.000000E+00
P 1
1 0.0356900 1.0000000
D 1
1 1.097000E+00 1.000000E+00
D 1
1 3.180000E-01 1.000000E+00
D 1
1 0.1000000 1.0000000
F 1
1 7.610000E-01 1.0000000
F 1
1 0.2680000 1.0000000
FLUORINE
S 10
1 1.950000E+04 5.070000E-04
2 2.923000E+03 3.923000E-03
3 6.645000E+02 2.020000E-02
4 1.875000E+02 7.901000E-02
5 6.062000E+01 2.304390E-01
6 2.142000E+01 4.328720E-01
7 7.950000E+00 3.499640E-01
8 2.257000E+00 4.323300E-02
9 8.815000E-01 -7.892000E-03
10 3.041000E-01 2.384000E-03
S 10
1 1.950000E+04 -1.170000E-04
2 2.923000E+03 -9.120000E-04
3 6.645000E+02 -4.717000E-03
4 1.875000E+02 -1.908600E-02
5 6.062000E+01 -5.965500E-02
6 2.142000E+01 -1.400100E-01
7 7.950000E+00 -1.767820E-01
8 2.257000E+00 1.716250E-01
9 8.815000E-01 6.050430E-01
10 3.041000E-01 3.695120E-01
S 1
1 2.257000E+00 1.000000E+00
S 1
1 3.041000E-01 1.000000E+00
S 1
1 0.0915800 1.0000000
P 5
1 4.388000E+01 1.666500E-02
2 9.926000E+00 1.044720E-01
3 2.930000E+00 3.172600E-01
4 9.132000E-01 4.873430E-01
5 2.672000E-01 3.346040E-01
P 1
1 9.132000E-01 1.000000E+00
P 1
1 2.672000E-01 1.000000E+00
P 1
1 0.0736100 1.0000000
D 1
1 3.107000E+00 1.000000E+00
D 1
1 8.550000E-01 1.000000E+00
D 1
1 0.2920000 1.0000000
F 1
1 1.917000E+00 1.0000000
F 1
1 0.7240000 1.0000000
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
CHLORINE
S 15
1 4.561000E+05 4.929700E-05
2 6.833000E+04 3.830290E-04
3 1.555000E+04 2.008540E-03
4 4.405000E+03 8.385580E-03
5 1.439000E+03 2.947030E-02
6 5.204000E+02 8.783250E-02
7 2.031000E+02 2.114730E-01
8 8.396000E+01 3.653640E-01
9 3.620000E+01 3.408840E-01
10 1.583000E+01 1.021330E-01
11 6.334000E+00 3.116750E-03
12 2.694000E+00 1.057510E-03
13 9.768000E-01 -3.780000E-04
14 4.313000E-01 1.561360E-04
15 1.625000E-01 -5.141260E-05
S 15
1 4.561000E+05 -1.383040E-05
2 6.833000E+04 -1.072790E-04
3 1.555000E+04 -5.650830E-04
4 4.405000E+03 -2.361350E-03
5 1.439000E+03 -8.458860E-03
6 5.204000E+02 -2.596380E-02
7 2.031000E+02 -6.863620E-02
8 8.396000E+01 -1.418740E-01
9 3.620000E+01 -1.993190E-01
10 1.583000E+01 -1.956620E-02
11 6.334000E+00 4.997410E-01
12 2.694000E+00 5.637360E-01
13 9.768000E-01 7.903250E-02
14 4.313000E-01 -8.350910E-03
15 1.625000E-01 2.324560E-03
S 15
1 4.561000E+05 4.185460E-06
2 6.833000E+04 3.243950E-05
3 1.555000E+04 1.711050E-04
4 4.405000E+03 7.141760E-04
5 1.439000E+03 2.567050E-03
6 5.204000E+02 7.885520E-03
7 2.031000E+02 2.108670E-02
8 8.396000E+01 4.422640E-02
9 3.620000E+01 6.516700E-02
10 1.583000E+01 6.030120E-03
11 6.334000E+00 -2.064950E-01
12 2.694000E+00 -4.058710E-01
13 9.768000E-01 7.595580E-02
14 4.313000E-01 7.256610E-01
15 1.625000E-01 3.944230E-01
S 1
1 9.768000E-01 1.000000E+00
S 1
1 1.625000E-01 1.000000E+00
S 1
1 0.0591000 1.0000000
P 9
1 6.633000E+02 2.404480E-03
2 1.568000E+02 1.921480E-02
3 4.998000E+01 8.850970E-02
4 1.842000E+01 2.560200E-01
5 7.240000E+00 4.369270E-01
6 2.922000E+00 3.503340E-01
7 1.022000E+00 5.854950E-02
8 3.818000E-01 -4.584230E-03
9 1.301000E-01 2.269700E-03
P 9
1 6.633000E+02 -6.521450E-04
2 1.568000E+02 -5.194450E-03
3 4.998000E+01 -2.469380E-02
4 1.842000E+01 -7.281670E-02
5 7.240000E+00 -1.340300E-01
6 2.922000E+00 -9.477420E-02
7 1.022000E+00 2.622890E-01
8 3.818000E-01 5.646670E-01
9 1.301000E-01 3.412500E-01
P 1
1 1.022000E+00 1.000000E+00
P 1
1 1.301000E-01 1.000000E+00
P 1
1 0.0419000 1.0000000
D 1
1 1.046000E+00 1.000000E+00
D 1
1 3.440000E-01 1.000000E+00
D 1
1 0.1350000 1.0000000
F 1
1 7.060000E-01 1.0000000
F 1
1 0.3120000 1.0000000
BROMINE
S 20
1 1.063900E+07 5.900000E-06
2 1.593400E+06 4.610000E-05
3 3.626100E+05 2.422000E-04
4 1.027000E+05 1.022600E-03
5 3.350100E+04 3.711300E-03
6 1.209300E+04 1.197850E-02
7 4.715900E+03 3.469270E-02
8 1.955600E+03 8.912390E-02
9 8.526100E+02 1.934557E-01
10 3.876700E+02 3.209019E-01
11 1.826800E+02 3.299233E-01
12 8.824500E+01 1.494121E-01
13 3.926300E+01 1.499380E-02
14 1.923400E+01 -9.165000E-04
15 9.405700E+00 4.380000E-04
16 4.160100E+00 -2.398000E-04
17 1.899500E+00 7.360000E-05
18 6.047200E-01 -3.670000E-05
19 3.011400E-01 2.390000E-05
20 1.251500E-01 -5.600000E-06
S 20
1 1.063900E+07 -1.900000E-06
2 1.593400E+06 -1.450000E-05
3 3.626100E+05 -7.610000E-05
4 1.027000E+05 -3.210000E-04
5 3.350100E+04 -1.170900E-03
6 1.209300E+04 -3.796800E-03
7 4.715900E+03 -1.123070E-02
8 1.955600E+03 -2.992770E-02
9 8.526100E+02 -7.127060E-02
10 3.876700E+02 -1.403136E-01
11 1.826800E+02 -2.030763E-01
12 8.824500E+01 -9.609850E-02
13 3.926300E+01 3.558086E-01
14 1.923400E+01 5.921792E-01
15 9.405700E+00 2.215977E-01
16 4.160100E+00 1.376480E-02
17 1.899500E+00 8.395000E-04
18 6.047200E-01 -4.510000E-05
19 3.011400E-01 -8.500000E-06
20 1.251500E-01 -1.240000E-05
S 20
1 1.063900E+07 7.000000E-07
2 1.593400E+06 5.700000E-06
3 3.626100E+05 3.030000E-05
4 1.027000E+05 1.275000E-04
5 3.350100E+04 4.659000E-04
6 1.209300E+04 1.509600E-03
7 4.715900E+03 4.485200E-03
8 1.955600E+03 1.198350E-02
9 8.526100E+02 2.895710E-02
10 3.876700E+02 5.815660E-02
11 1.826800E+02 8.881330E-02
12 8.824500E+01 4.452440E-02
13 3.926300E+01 -2.060387E-01
14 1.923400E+01 -5.127017E-01
15 9.405700E+00 -1.509349E-01
16 4.160100E+00 6.789203E-01
17 1.899500E+00 5.817697E-01
18 6.047200E-01 4.675550E-02
19 3.011400E-01 -1.118250E-02
20 1.251500E-01 2.440200E-03
S 20
1 1.063900E+07 -2.000000E-07
2 1.593400E+06 -1.800000E-06
3 3.626100E+05 -9.300000E-06
4 1.027000E+05 -3.910000E-05
5 3.350100E+04 -1.428000E-04
6 1.209300E+04 -4.628000E-04
7 4.715900E+03 -1.375000E-03
8 1.955600E+03 -3.678400E-03
9 8.526100E+02 -8.898100E-03
10 3.876700E+02 -1.795290E-02
11 1.826800E+02 -2.757320E-02
12 8.824500E+01 -1.409530E-02
13 3.926300E+01 6.725610E-02
14 1.923400E+01 1.766928E-01
15 9.405700E+00 5.288610E-02
16 4.160100E+00 -3.075955E-01
17 1.899500E+00 -4.700658E-01
18 6.047200E-01 2.558761E-01
19 3.011400E-01 6.980341E-01
20 1.251500E-01 2.967256E-01
S 1
1 6.047200E-01 1.000000E+00
S 1
1 1.251500E-01 1.000000E+00
S 1
1 0.0455930 1.0000000
P 13
1 8.676500E+03 4.357000E-04
2 2.055900E+03 3.781500E-03
3 6.662300E+02 2.047820E-02
4 2.531000E+02 7.928340E-02
5 1.061200E+02 2.178473E-01
6 4.724200E+01 3.878585E-01
7 2.182500E+01 3.594350E-01
8 9.968400E+00 1.121995E-01
9 4.517100E+00 4.387400E-03
10 1.998200E+00 1.780900E-03
11 7.098800E-01 -4.576000E-04
12 2.814500E-01 2.122000E-04
13 1.020400E-01 -7.340000E-05
P 13
1 8.676500E+03 -1.748000E-04
2 2.055900E+03 -1.526300E-03
3 6.662300E+02 -8.339900E-03
4 2.531000E+02 -3.322030E-02
5 1.061200E+02 -9.541800E-02
6 4.724200E+01 -1.824026E-01
7 2.182500E+01 -1.558308E-01
8 9.968400E+00 1.867899E-01
9 4.517100E+00 5.427733E-01
10 1.998200E+00 3.873309E-01
11 7.098800E-01 4.530690E-02
12 2.814500E-01 -4.378400E-03
13 1.020400E-01 1.811100E-03
P 13
1 8.676500E+03 4.510000E-05
2 2.055900E+03 3.964000E-04
3 6.662300E+02 2.155500E-03
4 2.531000E+02 8.672000E-03
5 1.061200E+02 2.486800E-02
6 4.724200E+01 4.854720E-02
7 2.182500E+01 3.961560E-02
8 9.968400E+00 -6.057490E-02
9 4.517100E+00 -1.871699E-01
10 1.998200E+00 -1.377757E-01
11 7.098800E-01 2.928021E-01
12 2.814500E-01 5.760896E-01
13 1.020400E-01 3.078617E-01
P 1
1 7.098800E-01 1.000000E+00
P 1
1 1.020400E-01 1.000000E+00
P 1
1 0.0351420 1.0000000
D 8
1 4.038300E+02 1.473200E-03
2 1.211700E+02 1.267250E-02
3 4.634500E+01 5.804510E-02
4 1.972100E+01 1.705103E-01
5 8.862400E+00 3.185958E-01
6 3.996200E+00 3.845023E-01
7 1.763600E+00 2.737737E-01
8 7.061900E-01 7.439670E-02
D 1
1 7.061900E-01 1.000000E+00
D 1
1 2.639000E-01 1.000000E+00
D 1
1 0.1047000 1.0000000
F 1
1 5.515000E-01 1.0000000
F 1
1 0.2580000 1.0000000
#+END_example
** Electron coordinates
Electron coordinates are stored in atomic units in normal format.
#+begin_src c :tangle ../tests/chbrclf.h
#define chbrclf_elec_up_num ((int64_t) 34)
#define chbrclf_elec_dn_num ((int64_t) 34)
#define chbrclf_elec_num ((int64_t) 68)
#define chbrclf_walk_num ((int64_t) 2)
Fixed Makefile
2021-05-19 01:35:34 +02:00
double chbrclf_elec_coord[chbrclf_walk_num][chbrclf_elec_num][3] = { {
Added 'N' and 'T' in coord
2021-05-19 00:28:56 +02:00
{-2.26995253563, -5.15737533569, -2.22940072417},
{ 3.51983380318, -1.08717381954, -1.19617708027},
{-1.66791832447, -3.11651110649, 2.11557179689},
{-2.54040765762, -6.29868507385, 1.97103276849},
{-2.29463744164, -3.35111081600, -5.44719845057},
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};
#+END_src
Reference in New Issue Copy Permalink