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examples
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59
examples/basis.BF.cc-pvdz
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examples/basis.BF.cc-pvdz
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74
examples/basis.BF.cc-pvtz
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examples/basis.BF.cc-pvtz
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64
examples/basis.C2-cc-pvdz
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examples/basis.C2-cc-pvdz
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58
examples/basis.CO.cc-pvdz
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examples/basis.CO.cc-pvdz
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1 6
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examples/basis.CO.cc-pvtz
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examples/basis.CO.cc-pvtz
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examples/basis.F2.cc-pvdz
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examples/basis.F2.cc-pvtz
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|
||||
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
18
examples/basis.H2.cc-pvdz
Normal 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
30
examples/basis.H2.cc-pvtz
Normal 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
68
examples/basis.HCl.cc-pvdz
Normal 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
|
||||
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|
||||
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|
||||
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
88
examples/basis.HCl.cc-pvtz
Normal 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
6
examples/basis.Hu
Normal 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
58
examples/basis.LiF.cc-pvdz
Normal 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
76
examples/basis.LiF.cc-pvtz
Normal 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
38
examples/basis.LiH.cc-pvdz
Normal 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
54
examples/basis.LiH.cc-pvtz
Normal 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
|
||||
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|
||||
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|
||||
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
64
examples/basis.N2.cc-pvdz
Normal 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
75
examples/basis.N2.cc-pvtz
Normal 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
5
examples/molecule.BF
Normal 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
|
@ -1,5 +1,5 @@
|
||||
# nAt nEl nCore nRyd
|
||||
2 9 9 0 0
|
||||
# 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
5
examples/molecule.HCl
Normal 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
5
examples/molecule.Hu
Normal 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
|
@ -2,4 +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
|
||||
|
@ -2,4 +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
131
input/basis
@ -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
|
||||
|
||||
|
@ -2,4 +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
4
input/molecule.xyz
Normal file
@ -0,0 +1,4 @@
|
||||
2
|
||||
|
||||
N 0.0000000000 0.0000000000 0.0000000000
|
||||
N 0.0000000000 0.0000000000 0.8996013233
|
@ -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
131
input/weight
@ -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
|
||||
|
||||
|
@ -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}_${R}.out | tail -4 | head -1`
|
||||
done
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="LiH"
|
||||
BASIS="VDZ"
|
||||
BASIS="cc-pvtz"
|
||||
R_START=1.5
|
||||
R_END=4.0
|
||||
DR=0.1
|
||||
@ -14,6 +14,6 @@ do
|
||||
echo " Li 0. 0. 0." >> examples/molecule.$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
|
||||
|
||||
|
@ -1,7 +1,7 @@
|
||||
#! /bin/bash
|
||||
|
||||
MOL="N2"
|
||||
BASIS="VDZ"
|
||||
BASIS="cc-pvtz"
|
||||
R_START=1.5
|
||||
R_END=3.5
|
||||
DR=0.1
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
@ -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
|
||||
|
||||
|
@ -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)
|
||||
|
||||
|
Loading…
Reference in New Issue
Block a user