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BSE2 debug done

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This commit is contained in:
Pierre-Francois Loos 2020-06-02 22:36:56 +02:00
parent a011b3dfde
commit ea78befb4f
7 changed files with 75 additions and 62 deletions
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4
examples/molecule.BH
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 3 3 0 0
# Znuc x y z
H 0. 0. 0.
B 0. 0. 2.3281424179
B 0. 0. 0.
H 0. 0. 2.3281426

2
examples/molecule.H2
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@ -2,4 +2,4 @@
2 1 1 0 0
# Znuc x y z
H 0. 0. 0.
H 0. 0. 1.4
H 0. 0. 1.435

4
examples/molecule.H2O
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@ -1,6 +1,10 @@
# nAt nEla nElb nCore nRyd
3 5 5 0 0
# Znuc x y z
O 0.0 0.0 0.226200217
H 0.0 1.43921542 -0.904422923
H 0.0 -1.43921542 -0.904422923
O 0. 0. -0.13209669
H 0. 1.43152878 0.97970006
H 0. -1.43152878 0.97970006

4
examples/molecule.HF
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@ -1,5 +1,5 @@
# nAt nEla nElb nCore nRyd
2 5 5 0 0
# Znuc x y z
F 0. 0. 0.000
H 0. 0. 1.733
H 0. 0. 0.000
F 0. 0. 1.733

113
input/basis
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@ -1,66 +1,73 @@
1 21
S 10
1 54620.0000000 0.0000180
2 8180.0000000 0.0001380
3 1862.0000000 0.0007230
4 527.3000000 0.0030390
5 172.0000000 0.0109080
6 62.1000000 0.0340350
7 24.2100000 0.0911930
8 9.9930000 0.1992680
9 4.3050000 0.3293550
10 1.9210000 0.3404890
S 10
1 54620.0000000 -0.0000030
2 8180.0000000 -0.0000250
3 1862.0000000 -0.0001310
4 527.3000000 -0.0005580
5 172.0000000 -0.0019880
6 62.1000000 -0.0063700
7 24.2100000 -0.0172170
8 9.9930000 -0.0408580
9 4.3050000 -0.0742370
10 1.9210000 -0.1192340
1 15
S 9
1 33980.0000000 0.0000910
2 5089.0000000 0.0007040
3 1157.0000000 0.0036930
4 326.6000000 0.0153600
5 106.1000000 0.0529290
6 38.1100000 0.1470430
7 14.7500000 0.3056310
8 6.0350000 0.3993450
9 2.5300000 0.2170510
S 9
1 33980.0000000 -0.0000190
2 5089.0000000 -0.0001510
3 1157.0000000 -0.0007850
4 326.6000000 -0.0033240
5 106.1000000 -0.0115120
6 38.1100000 -0.0341600
7 14.7500000 -0.0771730
8 6.0350000 -0.1414930
9 2.5300000 -0.1180190
S 1
1 0.8663000 1.0000000
1 0.7355000 1.0000000
S 1
1 0.2475000 1.0000000
1 0.2905000 1.0000000
S 1
1 0.1009000 1.0000000
S 1
1 0.0412900 1.0000000
P 4
1 43.7500000 0.0006330
2 10.3300000 0.0048080
3 3.2260000 0.0205270
4 1.1270000 0.0678160
1 0.1111000 1.0000000
P 3
1 34.5100000 0.0053780
2 7.9150000 0.0361320
3 2.3680000 0.1424930
P 1
1 0.4334000 1.0000000
1 0.8132000 1.0000000
P 1
1 0.1808000 1.0000000
1 0.2890000 1.0000000
P 1
1 0.0782700 1.0000000
P 1
1 0.0337200 1.0000000
1 0.1007000 1.0000000
D 1
1 1.6350000 1.0000000
1 1.8480000 1.0000000
D 1
1 0.7410000 1.0000000
1 0.6490000 1.0000000
D 1
1 0.3350000 1.0000000
D 1
1 0.1519000 1.0000000
1 0.2280000 1.0000000
F 1
1 0.6860000 1.0000000
1 1.4190000 1.0000000
F 1
1 0.4010000 1.0000000
F 1
1 0.2350000 1.0000000
1 0.4850000 1.0000000
G 1
1 0.6030000 1.0000000
G 1
1 0.3240000 1.0000000
H 1
1 0.5100000 1.0000000
1 1.0110000 1.0000000
2 10
S 3
1 82.6400000 0.0020060
2 12.4100000 0.0153430
3 2.8240000 0.0755790
S 1
1 0.7977000 1.0000000
S 1
1 0.2581000 1.0000000
S 1
1 0.0898900 1.0000000
P 1
1 2.2920000 1.0000000
P 1
1 0.8380000 1.0000000
P 1
1 0.2920000 1.0000000
D 1
1 2.0620000 1.0000000
D 1
1 0.6620000 1.0000000
F 1
1 1.3970000 1.0000000

5
input/molecule
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@ -1,4 +1,5 @@
# nAt nEla nElb nCore nRyd
1 2 2 0 0
2 3 3 0 0
# Znuc x y z
Be 0.0 0.0 0.0
C 0. 0. 0.
H 0. 0. 2.13709127

5
input/molecule.xyz
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@ -1,3 +1,4 @@
1
2
Be 0.0000000000 0.0000000000 0.0000000000
C 0.0000000000 0.0000000000 0.0000000000
H 0.0000000000 0.0000000000 1.1309000791