LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-12-22 20:35:36 +01:00
Code Releases Activity

examples

Browse Source
This commit is contained in:
Pierre-Francois Loos 2020-01-17 17:35:40 +01:00
parent 22d83c824f
commit 31a159f47a
36 changed files with 1232 additions and 139 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

59
examples/basis.BF.cc-pvdz Normal file
View File

@ -0,0 +1,59 @@
1 6
S 8
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
S 8
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
S 1
1 0.1043000 1.0000000
P 3
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
P 1
1 0.0953800 1.0000000
D 1
1 0.3430000 1.0000000
2 6
S 8
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
S 8
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
D 1
1 1.6400000 1.0000000

74
examples/basis.BF.cc-pvtz Normal file
View File

@ -0,0 +1,74 @@
1 10
S 8
1 5473.0000000 0.0005550
2 820.9000000 0.0042910
3 186.8000000 0.0219490
4 52.8300000 0.0844410
5 17.0800000 0.2385570
6 5.9990000 0.4350720
7 2.2080000 0.3419550
8 0.2415000 -0.0095450
S 8
1 5473.0000000 -0.0001120
2 820.9000000 -0.0008680
3 186.8000000 -0.0044840
4 52.8300000 -0.0176830
5 17.0800000 -0.0536390
6 5.9990000 -0.1190050
7 2.2080000 -0.1658240
8 0.2415000 0.5959810
S 1
1 0.5879000 1.0000000
S 1
1 0.0861000 1.0000000
P 3
1 12.0500000 0.0131180
2 2.6130000 0.0798960
3 0.7475000 0.2772750
P 1
1 0.2385000 1.0000000
P 1
1 0.0769800 1.0000000
D 1
1 0.6610000 1.0000000
D 1
1 0.1990000 1.0000000
F 1
1 0.4900000 1.0000000
2 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000

64
examples/basis.C2-cc-pvdz Normal file
View File

@ -0,0 +1,64 @@
1 6
S 9
1 6.665000E+03 6.920000E-04
2 1.000000E+03 5.329000E-03
3 2.280000E+02 2.707700E-02
4 6.471000E+01 1.017180E-01
5 2.106000E+01 2.747400E-01
6 7.495000E+00 4.485640E-01
7 2.797000E+00 2.850740E-01
8 5.215000E-01 1.520400E-02
9 1.596000E-01 -3.191000E-03
S 9
1 6.665000E+03 -1.460000E-04
2 1.000000E+03 -1.154000E-03
3 2.280000E+02 -5.725000E-03
4 6.471000E+01 -2.331200E-02
5 2.106000E+01 -6.395500E-02
6 7.495000E+00 -1.499810E-01
7 2.797000E+00 -1.272620E-01
8 5.215000E-01 5.445290E-01
9 1.596000E-01 5.804960E-01
S 1
1 1.596000E-01 1.000000E+00
P 4
1 9.439000E+00 3.810900E-02
2 2.002000E+00 2.094800E-01
3 5.456000E-01 5.085570E-01
4 1.517000E-01 4.688420E-01
P 1
1 1.517000E-01 1.000000E+00
D 1
1 5.500000E-01 1.0000000
2 6
S 9
1 6.665000E+03 6.920000E-04
2 1.000000E+03 5.329000E-03
3 2.280000E+02 2.707700E-02
4 6.471000E+01 1.017180E-01
5 2.106000E+01 2.747400E-01
6 7.495000E+00 4.485640E-01
7 2.797000E+00 2.850740E-01
8 5.215000E-01 1.520400E-02
9 1.596000E-01 -3.191000E-03
S 9
1 6.665000E+03 -1.460000E-04
2 1.000000E+03 -1.154000E-03
3 2.280000E+02 -5.725000E-03
4 6.471000E+01 -2.331200E-02
5 2.106000E+01 -6.395500E-02
6 7.495000E+00 -1.499810E-01
7 2.797000E+00 -1.272620E-01
8 5.215000E-01 5.445290E-01
9 1.596000E-01 5.804960E-01
S 1
1 1.596000E-01 1.000000E+00
P 4
1 9.439000E+00 3.810900E-02
2 2.002000E+00 2.094800E-01
3 5.456000E-01 5.085570E-01
4 1.517000E-01 4.688420E-01
P 1
1 1.517000E-01 1.000000E+00
D 1
1 5.500000E-01 1.0000000

58
examples/basis.CO.cc-pvdz Normal file
View File

@ -0,0 +1,58 @@
1 6
S 8
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
S 8
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
S 1
1 0.1596000 1.0000000
P 3
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
P 1
1 0.1517000 1.0000000
D 1
1 0.5500000 1.0000000
2 6
S 8
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
S 8
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
S 1
1 0.3023000 1.0000000
P 3
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
P 1
1 0.2753000 1.0000000
D 1
1 1.1850000 1.0000000

74
examples/basis.CO.cc-pvtz Normal file
View File

@ -0,0 +1,74 @@
1 10
S 8
1 8236.0000000 0.0005310
2 1235.0000000 0.0041080
3 280.8000000 0.0210870
4 79.2700000 0.0818530
5 25.5900000 0.2348170
6 8.9970000 0.4344010
7 3.3190000 0.3461290
8 0.3643000 -0.0089830
S 8
1 8236.0000000 -0.0001130
2 1235.0000000 -0.0008780
3 280.8000000 -0.0045400
4 79.2700000 -0.0181330
5 25.5900000 -0.0557600
6 8.9970000 -0.1268950
7 3.3190000 -0.1703520
8 0.3643000 0.5986840
S 1
1 0.9059000 1.0000000
S 1
1 0.1285000 1.0000000
P 3
1 18.7100000 0.0140310
2 4.1330000 0.0868660
3 1.2000000 0.2902160
P 1
1 0.3827000 1.0000000
P 1
1 0.1209000 1.0000000
D 1
1 1.0970000 1.0000000
D 1
1 0.3180000 1.0000000
F 1
1 0.7610000 1.0000000
2 10
S 8
1 15330.0000000 0.0005080
2 2299.0000000 0.0039290
3 522.4000000 0.0202430
4 147.3000000 0.0791810
5 47.5500000 0.2306870
6 16.7600000 0.4331180
7 6.2070000 0.3502600
8 0.6882000 -0.0081540
S 8
1 15330.0000000 -0.0001150
2 2299.0000000 -0.0008950
3 522.4000000 -0.0046360
4 147.3000000 -0.0187240
5 47.5500000 -0.0584630
6 16.7600000 -0.1364630
7 6.2070000 -0.1757400
8 0.6882000 0.6034180
S 1
1 1.7520000 1.0000000
S 1
1 0.2384000 1.0000000
P 3
1 34.4600000 0.0159280
2 7.7490000 0.0997400
3 2.2800000 0.3104920
P 1
1 0.7156000 1.0000000
P 1
1 0.2140000 1.0000000
D 1
1 2.3140000 1.0000000
D 1
1 0.6450000 1.0000000
F 1
1 1.4280000 1.0000000

58
examples/basis.F2.cc-pvdz Normal file
View File

@ -0,0 +1,58 @@
1 6
S 8
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
S 8
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
D 1
1 1.6400000 1.0000000
2 6
S 8
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
S 8
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
D 1
1 1.6400000 1.0000000

74
examples/basis.F2.cc-pvtz Normal file
View File

@ -0,0 +1,74 @@
1 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000
2 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000

18
examples/basis.H2.cc-pvdz Normal file
View File

@ -0,0 +1,18 @@
1 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000

30
examples/basis.H2.cc-pvtz Normal file
View File

@ -0,0 +1,30 @@
1 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

68
examples/basis.HCl.cc-pvdz Normal file
View File

@ -0,0 +1,68 @@
1 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000
2 8
S 11
1 127900.0000000 0.241153E-03
2 19170.0000000 0.187095E-02
3 4363.0000000 0.970827E-02
4 1236.0000000 0.393153E-01
5 403.6000000 0.125932E+00
6 145.7000000 0.299341E+00
7 56.8100000 0.421886E+00
8 23.2300000 0.237201E+00
9 6.6440000 0.191531E-01
10 2.5750000 -0.334792E-02
11 0.5371000 0.929883E-03
S 11
1 127900.0000000 -0.678922E-04
2 19170.0000000 -0.521836E-03
3 4363.0000000 -0.276513E-02
4 1236.0000000 -0.111537E-01
5 403.6000000 -0.385919E-01
6 145.7000000 -0.994848E-01
7 56.8100000 -0.201392E+00
8 23.2300000 -0.130313E+00
9 6.6440000 0.509443E+00
10 2.5750000 0.610725E+00
11 0.5371000 0.421549E-01
S 11
1 127900.0000000 0.204986E-04
2 19170.0000000 0.158298E-03
3 4363.0000000 0.833639E-03
4 1236.0000000 0.339880E-02
5 403.6000000 0.116738E-01
6 145.7000000 0.309622E-01
7 56.8100000 0.629533E-01
8 23.2300000 0.460257E-01
9 6.6440000 -0.219312E+00
10 2.5750000 -0.408773E+00
11 0.5371000 0.638465E+00
S 1
1 0.1938000 1.0000000
P 7
1 417.6000000 0.525982E-02
2 98.3300000 0.398332E-01
3 31.0400000 0.164655E+00
4 11.1900000 0.387322E+00
5 4.2490000 0.457072E+00
6 1.6240000 0.151636E+00
7 0.5322000 0.181615E-02
P 7
1 417.6000000 -0.143570E-02
2 98.3300000 -0.107796E-01
3 31.0400000 -0.470075E-01
4 11.1900000 -0.111030E+00
5 4.2490000 -0.153275E+00
6 1.6240000 0.894609E-01
7 0.5322000 0.579444E+00
P 1
1 0.1620000 1.0000000
D 1
1 0.6000000 1.0000000

88
examples/basis.HCl.cc-pvtz Normal file
View File

@ -0,0 +1,88 @@
1 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000
2 12
S 13
1 456100.0000000 0.492970E-04
2 68330.0000000 0.383029E-03
3 15550.0000000 0.200854E-02
4 4405.0000000 0.838558E-02
5 1439.0000000 0.294703E-01
6 520.4000000 0.878325E-01
7 203.1000000 0.211473E+00
8 83.9600000 0.365364E+00
9 36.2000000 0.340884E+00
10 15.8300000 0.102133E+00
11 6.3340000 0.311675E-02
12 2.6940000 0.105751E-02
13 0.4313000 0.156136E-03
S 13
1 456100.0000000 -0.138304E-04
2 68330.0000000 -0.107279E-03
3 15550.0000000 -0.565083E-03
4 4405.0000000 -0.236135E-02
5 1439.0000000 -0.845886E-02
6 520.4000000 -0.259638E-01
7 203.1000000 -0.686362E-01
8 83.9600000 -0.141874E+00
9 36.2000000 -0.199319E+00
10 15.8300000 -0.195662E-01
11 6.3340000 0.499741E+00
12 2.6940000 0.563736E+00
13 0.4313000 -0.835091E-02
S 13
1 456100.0000000 0.418546E-05
2 68330.0000000 0.324395E-04
3 15550.0000000 0.171105E-03
4 4405.0000000 0.714176E-03
5 1439.0000000 0.256705E-02
6 520.4000000 0.788552E-02
7 203.1000000 0.210867E-01
8 83.9600000 0.442264E-01
9 36.2000000 0.651670E-01
10 15.8300000 0.603012E-02
11 6.3340000 -0.206495E+00
12 2.6940000 -0.405871E+00
13 0.4313000 0.725661E+00
S 1
1 0.9768000 1.0000000
S 1
1 0.1625000 1.0000000
P 7
1 663.3000000 0.240448E-02
2 156.8000000 0.192148E-01
3 49.9800000 0.885097E-01
4 18.4200000 0.256020E+00
5 7.2400000 0.436927E+00
6 2.9220000 0.350334E+00
7 0.3818000 -0.458423E-02
P 7
1 663.3000000 -0.652145E-03
2 156.8000000 -0.519445E-02
3 49.9800000 -0.246938E-01
4 18.4200000 -0.728167E-01
5 7.2400000 -0.134030E+00
6 2.9220000 -0.947742E-01
7 0.3818000 0.564667E+00
P 1
1 1.0220000 1.0000000
P 1
1 0.1301000 1.0000000
D 1
1 1.0460000 1.0000000
D 1
1 0.3440000 1.0000000
F 1
1 0.7060000 1.0000000

6
examples/basis.Hu Normal file
View File

@ -0,0 +1,6 @@
1 1
S 1 1.00
1.0000000 1.0000000
2 1
S 1 1.00
1.0000000 1.0000000

58
examples/basis.LiF.cc-pvdz Normal file
View File

@ -0,0 +1,58 @@
1 6
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
D 1
1 0.1239000 1.0000000
2 6
S 8
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
S 8
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
S 1
1 0.3897000 1.0000000
P 3
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
P 1
1 0.3471000 1.0000000
D 1
1 1.6400000 1.0000000

76
examples/basis.LiF.cc-pvtz Normal file
View File

@ -0,0 +1,76 @@
1 10
S 9
1 5988.0000000 0.0001330
2 898.9000000 0.0010250
3 205.9000000 0.0052720
4 59.2400000 0.0209290
5 19.8700000 0.0663400
6 7.4060000 0.1657750
7 2.9300000 0.3150380
8 1.1890000 0.3935230
9 0.4798000 0.1908700
S 9
1 5988.0000000 -0.0000210
2 898.9000000 -0.0001610
3 205.9000000 -0.0008200
4 59.2400000 -0.0033260
5 19.8700000 -0.0105190
6 7.4060000 -0.0280970
7 2.9300000 -0.0559360
8 1.1890000 -0.0992370
9 0.4798000 -0.1121890
S 1
1 0.0750900 1.0000000
S 1
1 0.0283200 1.0000000
P 3
1 3.2660000 0.0086300
2 0.6511000 0.0475380
3 0.1696000 0.2097720
P 1
1 0.0557800 1.0000000
P 1
1 0.0205000 1.0000000
D 1
1 0.1874000 1.0000000
D 1
1 0.0801000 1.0000000
F 1
1 0.1829000 1.0000000
2 10
S 8
1 19500.0000000 0.0005070
2 2923.0000000 0.0039230
3 664.5000000 0.0202000
4 187.5000000 0.0790100
5 60.6200000 0.2304390
6 21.4200000 0.4328720
7 7.9500000 0.3499640
8 0.8815000 -0.0078920
S 8
1 19500.0000000 -0.0001170
2 2923.0000000 -0.0009120
3 664.5000000 -0.0047170
4 187.5000000 -0.0190860
5 60.6200000 -0.0596550
6 21.4200000 -0.1400100
7 7.9500000 -0.1767820
8 0.8815000 0.6050430
S 1
1 2.2570000 1.0000000
S 1
1 0.3041000 1.0000000
P 3
1 43.8800000 0.0166650
2 9.9260000 0.1044720
3 2.9300000 0.3172600
P 1
1 0.9132000 1.0000000
P 1
1 0.2672000 1.0000000
D 1
1 3.1070000 1.0000000
D 1
1 0.8550000 1.0000000
F 1
1 1.9170000 1.0000000

38
examples/basis.LiH.cc-pvdz Normal file
View File

@ -0,0 +1,38 @@
1 6
S 8
1 1469.0000000 0.0007660
2 220.5000000 0.0058920
3 50.2600000 0.0296710
4 14.2400000 0.1091800
5 4.5810000 0.2827890
6 1.5800000 0.4531230
7 0.5640000 0.2747740
8 0.0734500 0.0097510
S 8
1 1469.0000000 -0.0001200
2 220.5000000 -0.0009230
3 50.2600000 -0.0046890
4 14.2400000 -0.0176820
5 4.5810000 -0.0489020
6 1.5800000 -0.0960090
7 0.5640000 -0.1363800
8 0.0734500 0.5751020
S 1
1 0.0280500 1.0000000
P 3
1 1.5340000 0.0227840
2 0.2749000 0.1391070
3 0.0736200 0.5003750
P 1
1 0.0240300 1.0000000
D 1
1 0.1239000 1.0000000
2 3
S 3
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
S 1
1 0.1220000 1.0000000
P 1
1 0.7270000 1.0000000

54
examples/basis.LiH.cc-pvtz Normal file
View File

@ -0,0 +1,54 @@
1 10
S 9
1 5988.0000000 0.0001330
2 898.9000000 0.0010250
3 205.9000000 0.0052720
4 59.2400000 0.0209290
5 19.8700000 0.0663400
6 7.4060000 0.1657750
7 2.9300000 0.3150380
8 1.1890000 0.3935230
9 0.4798000 0.1908700
S 9
1 5988.0000000 -0.0000210
2 898.9000000 -0.0001610
3 205.9000000 -0.0008200
4 59.2400000 -0.0033260
5 19.8700000 -0.0105190
6 7.4060000 -0.0280970
7 2.9300000 -0.0559360
8 1.1890000 -0.0992370
9 0.4798000 -0.1121890
S 1
1 0.0750900 1.0000000
S 1
1 0.0283200 1.0000000
P 3
1 3.2660000 0.0086300
2 0.6511000 0.0475380
3 0.1696000 0.2097720
P 1
1 0.0557800 1.0000000
P 1
1 0.0205000 1.0000000
D 1
1 0.1874000 1.0000000
D 1
1 0.0801000 1.0000000
F 1
1 0.1829000 1.0000000
2 6
S 3
1 33.8700000 0.0060680
2 5.0950000 0.0453080
3 1.1590000 0.2028220
S 1
1 0.3258000 1.0000000
S 1
1 0.1027000 1.0000000
P 1
1 1.4070000 1.0000000
P 1
1 0.3880000 1.0000000
D 1
1 1.0570000 1.0000000

64
examples/basis.N2.cc-pvdz Normal file
View File

@ -0,0 +1,64 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000

75
examples/basis.N2.cc-pvtz Normal file
View File

@ -0,0 +1,75 @@
1 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

5
examples/molecule.BF Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 7 7 0 0
# Znuc x y z
B 0. 0. 0.
F 0. 0. 1.5

6
examples/molecule.F2
View File

@ -1,5 +1,5 @@
# nAt nEl nCore nRyd
# nAt nEla nElb nCore nRyd
2 9 9 0 0
# Znuc x y z
F 0. 0. 0.000
F 0. 0. 2.68454493
F 0. 0. 0.
F 0. 0. 3.4

5
examples/molecule.HCl Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 9 9 0 0
# Znuc x y z
H 0. 0. 0.
Cl 0. 0. 3.4

5
examples/molecule.Hu Normal file
View File

@ -0,0 +1,5 @@
# nAt nEla nElb nCore nRyd
2 1 1 0 0
# Znuc x y z
X 0.0 0.0 -0.5
X 0.0 0.0 +0.5

2
examples/molecule.LiH
View File

@ -2,4 +2,4 @@
2 2 2 0 0
# Znuc x y z
Li 0. 0. 0.
H 0. 0. 3.09839495
H 0. 0. 3.9

2
examples/molecule.N2
View File

@ -2,4 +2,4 @@
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.0
N 0. 0. 1.7

131
input/basis
View File

@ -1,64 +1,75 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 1.2930000 1.0000000
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 2.185000E-01 1.000000E+00
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 8.170000E-01 1.0000000
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

2
input/molecule
View File

@ -2,4 +2,4 @@
2 7 7 0 0
# Znuc x y z
N 0. 0. 0.
N 0. 0. 2.0
N 0. 0. 1.7

4
input/molecule.xyz Normal file
View File

@ -0,0 +1,4 @@
2
N 0.0000000000 0.0000000000 0.0000000000
N 0.0000000000 0.0000000000 0.8996013233

4
input/options
View File

@ -1,5 +1,5 @@
# RHF: maxSCF thresh DIIS n_diis guess_type ortho_type
64 0.0000001 T 5 2 1
64 0.0000001 T 5 1 1
# MP:
# CC: maxSCF thresh DIIS n_diis
@ -11,6 +11,6 @@
# GW: maxSCF thresh DIIS n_diis COHSEX SOSEX BSE TDA G0W GW0 lin eta
64 0.00001 T 5 F F T F F F F 0.000
# ACFDT: AC Kx XBS
T T T
T F T
# MCMP2: nMC nEq nWalk dt nPrint iSeed doDrift
1000000 100000 10 0.3 10000 1234 T

131
input/weight
View File

@ -1,64 +1,75 @@
1 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
P 1
1 2.185000E-01 1.000000E+00
D 1
1 8.170000E-01 1.0000000
2 6
S 9
1 9.046000E+03 7.000000E-04
2 1.357000E+03 5.389000E-03
3 3.093000E+02 2.740600E-02
4 8.773000E+01 1.032070E-01
5 2.856000E+01 2.787230E-01
6 1.021000E+01 4.485400E-01
7 3.838000E+00 2.782380E-01
8 7.466000E-01 1.544000E-02
9 2.248000E-01 -2.864000E-03
S 9
1 9.046000E+03 -1.530000E-04
2 1.357000E+03 -1.208000E-03
3 3.093000E+02 -5.992000E-03
4 8.773000E+01 -2.454400E-02
5 2.856000E+01 -6.745900E-02
6 1.021000E+01 -1.580780E-01
7 3.838000E+00 -1.218310E-01
8 7.466000E-01 5.490030E-01
9 2.248000E-01 5.788150E-01
1 1.2930000 1.0000000
S 1
1 2.248000E-01 1.000000E+00
P 4
1 1.355000E+01 3.991900E-02
2 2.917000E+00 2.171690E-01
3 7.973000E-01 5.103190E-01
4 2.185000E-01 4.622140E-01
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 2.185000E-01 1.000000E+00
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 8.170000E-01 1.0000000
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000
2 10
S 8
1 11420.0000000 0.0005230
2 1712.0000000 0.0040450
3 389.3000000 0.0207750
4 110.0000000 0.0807270
5 35.5700000 0.2330740
6 12.5400000 0.4335010
7 4.6440000 0.3474720
8 0.5118000 -0.0085080
S 8
1 11420.0000000 -0.0001150
2 1712.0000000 -0.0008950
3 389.3000000 -0.0046240
4 110.0000000 -0.0185280
5 35.5700000 -0.0573390
6 12.5400000 -0.1320760
7 4.6440000 -0.1725100
8 0.5118000 0.5999440
S 1
1 1.2930000 1.0000000
S 1
1 0.1787000 1.0000000
P 3
1 26.6300000 0.0146700
2 5.9480000 0.0917640
3 1.7420000 0.2986830
P 1
1 0.5550000 1.0000000
P 1
1 0.1725000 1.0000000
D 1
1 1.6540000 1.0000000
D 1
1 0.4690000 1.0000000
F 1
1 1.0930000 1.0000000

4
scan_LiF.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash
MOL="LiF"
BASIS="VDZ"
BASIS="cc-pvdz"
R_START=1.5
R_END=4.0
DR=0.1
@ -14,6 +14,6 @@ do
echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " F 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

4
scan_LiH.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash
MOL="LiH"
BASIS="VDZ"
BASIS="cc-pvtz"
R_START=1.5
R_END=4.0
DR=0.1
@ -14,6 +14,6 @@ do
echo " Li 0. 0. 0." >> examples/molecule.$MOL
echo " H 0. 0. $R" >> examples/molecule.$MOL
./GoDuck $MOL $BASIS > ${MOL}_${BASIS}_${R}.out
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -2 | head -1`
echo $R `./extract.sh ${MOL}_${BASIS}_${R}.out | tail -4 | head -1`
done

2
scan_N2.sh
View File

@ -1,7 +1,7 @@
#! /bin/bash
MOL="N2"
BASIS="VDZ"
BASIS="cc-pvtz"
R_START=1.5
R_END=3.5
DR=0.1

2
src/QuAcK/RHF.f90
View File

@ -61,7 +61,7 @@ subroutine RHF(maxSCF,thresh,max_diis,guess_type,nBas,nO,S,T,V,Hc,ERI,X,ENuc,ERH
! Guess coefficients and eigenvalues
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
call mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! ON(:) = 0d0
! do i=1,nO

15
src/QuAcK/huckel_guess.f90
View File

@ -1,4 +1,4 @@
subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
subroutine huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! Hickel guess of the molecular orbitals for HF calculation
@ -11,11 +11,14 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(inout):: J(nBas,nBas)
double precision,intent(inout):: K(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(inout):: cp(nBas,nBas)
double precision,intent(inout):: F(nBas,nBas)
double precision,intent(inout):: Fp(nBas,nBas)
double precision,intent(inout):: e(nBas)
double precision,intent(inout):: P(nBas,nBas)
! Local variables
@ -28,7 +31,15 @@ subroutine huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
a = 1.75d0
F(:,:) = Hc(:,:)
Fp(:,:) = matmul(transpose(X(:,:)),matmul(Hc(:,:),X(:,:)))
cp(:,:) = Fp(:,:)
call diagonalize_matrix(nBas,cp,e)
c(:,:) = matmul(X(:,:),cp(:,:))
call Coulomb_matrix_AO_basis(nBas,P,ERI,J)
call exchange_matrix_AO_basis(nBas,P,ERI,K)
F(:,:) = Hc(:,:) + J(:,:) + 0.5d0*K(:,:)
do mu=1,nBas
do nu=mu+1,nBas

6
src/QuAcK/mo_guess.f90
View File

@ -1,4 +1,4 @@
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
! Guess of the molecular orbitals for HF calculation
@ -12,6 +12,8 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
double precision,intent(in) :: S(nBas,nBas)
double precision,intent(in) :: Hc(nBas,nBas)
double precision,intent(in) :: ERI(nBas,nBas,nBas,nBas)
double precision,intent(inout):: J(nBas,nBas)
double precision,intent(inout):: K(nBas,nBas)
double precision,intent(in) :: X(nBas,nBas)
double precision,intent(inout):: cp(nBas,nBas)
double precision,intent(inout):: F(nBas,nBas)
@ -36,7 +38,7 @@ subroutine mo_guess(nBas,nO,guess_type,S,Hc,ERI,X,cp,F,Fp,e,c,P)
elseif(guess_type == 2) then
call huckel_guess(nBas,nO,S,Hc,ERI,X,cp,F,Fp,e,c)
call huckel_guess(nBas,nO,S,Hc,ERI,J,K,X,cp,F,Fp,e,c,P)
elseif(guess_type == 3) then

3
src/utils/read_integrals.f90
View File

@ -40,6 +40,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do
read(8,*,end=8) mu,nu,Ov
S(mu,nu) = Ov
S(nu,mu) = Ov
enddo
8 close(unit=8)
@ -49,6 +50,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do
read(9,*,end=9) mu,nu,Kin
T(mu,nu) = Kin
T(nu,mu) = Kin
enddo
9 close(unit=9)
@ -58,6 +60,7 @@ subroutine read_integrals(nEl,nBas,S,T,V,Hc,G)
do
read(10,*,end=10) mu,nu,Nuc
V(mu,nu) = Nuc
V(nu,mu) = Nuc
enddo
10 close(unit=10)