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Merge branch 'anbenali-Fix_Bug_ECP'

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This commit is contained in:
Anthony Scemama 2019-06-08 15:52:55 +02:00
commit 22ab996d00
4 changed files with 150 additions and 147 deletions
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112
data/basis/cc-pv5z_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
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@ -9,15 +9,15 @@ BORON
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P 9
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G 1 1.00
G 1
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CARBON
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S 9
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@ -67,15 +67,15 @@ CARBON
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S 1
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S 1 1.00
S 1
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S 1 1.00
S 1
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S 1
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D 1 1.00
D 1
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D 1 1.00
D 1
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F 1 1.00
F 1
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F 1
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F 1 1.00
F 1
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G 1
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G 1 1.00
G 1
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H 1 1.00
H 1
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NITROGEN
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H 1
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MG
MAGNESIUM
S 12
1 63.931893 -0.00079400
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@ -500,7 +500,7 @@ G 1
H 1
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SI
SILICON
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PHOSPHORUS 12
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PHOSPHORUS 12
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PHOSPHORUS 1
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PHOSPHORUS 1
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PHOSPHORUS 1
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PHOSPHORUS 1
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SULFUR
SULFUR 12
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SULFUR 12
S 12
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SULFUR 1
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SULFUR 1
S 1
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P 12
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@ -1206,7 +1206,7 @@ H 1
I 1
1 2.384691 1.00000000
TI
TITANIUM
S 13
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2 33.720700 -0.00750100
@ -2742,7 +2742,7 @@ H 1
I 1
1 3.729940 1.00000000
NI
NICKEL
S 13
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2 51.187866 -0.01239900

39
data/basis/cc-pvdz_ecp_ncsu
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@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
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3 2.578276 -0.1249228
@ -9,9 +9,9 @@ BORON
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S 1
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P 9
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P 1 1.00
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CARBON
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S 9
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P 1 1.00
P 1
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NITROGEN
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D 1
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MG
MAGNESIUM
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SI
SILICON
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PHOSPHORUS 12
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PHOSPHORUS 12
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PHOSPHORUS 1
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SULFUR
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S 12
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SULFUR 12
S 12
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SULFUR 1
S 1
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@ -708,7 +708,7 @@ D 1
F 1
1 0.280673 1.00000000
TI
TITANIUM
S 13
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F 1
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85
data/basis/cc-pvqz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
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@ -9,13 +9,13 @@ BORON
7 0.161898 0.4308431
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S 1
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P 1
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P 1
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F 1
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F 1 1.00
F 1
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G 1
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CARBON
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S 9
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S 1 1.00
S 1
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S 1
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S 1
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P 1 1.00
P 1
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D 1 1.00
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F 1
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G 1 1.00
G 1
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NITROGEN
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G 1
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MG
MAGNESIUM
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G 1
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SI
SILICON
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PHOSPHORUS 12
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PHOSPHORUS 12
P 12
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
P 1
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SULFUR
SULFUR 12
S 12
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3 70.163647 0.02247100
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SULFUR 12
S 12
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SULFUR 1
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SULFUR 1
S 1
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SULFUR 1
S 1
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@ -1014,7 +1014,7 @@ G 1
H 1
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TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
@ -2262,7 +2262,7 @@ G 1
H 1
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NI
NICKEL
S 13
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H 1
1 4.405055 1.00000000

61
data/basis/cc-pvtz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -9,11 +9,11 @@ BORON
7 0.161898 0.4308431
8 0.081044 0.2486558
9 0.040569 0.0317295
S 1 1.00
S 1
1 0.626026 1.000000
S 1 1.00
S 1
1 0.092094 1.000000
P 9 1.00
P 9
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3 1.868068 0.0510600
@ -23,19 +23,19 @@ P 9 1.00
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P 1 1.00
P 1
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P 1 1.00
P 1
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D 1 1.00
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D 1
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F 1
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CARBON
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S 9
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@ -45,11 +45,11 @@ CARBON
7 0.231300 0.4336405
8 0.102619 0.2131940
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S 1 1.00
S 1
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S 1
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P 9 1.00
P 9
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P 1 1.00
P 1
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P 1 1.00
P 1
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D 1
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D 1 1.00
D 1
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F 1 1.00
F 1
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NITROGEN
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F 1
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MG
MAGNESIUM
S 12
1 63.931893 -0.00079400
2 31.602596 0.00747900
@ -346,7 +346,7 @@ D 1
F 1
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SI
SILICON
S 12
1 96.651837 -0.00044000
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S 1
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PHOSPHORUS 12
P 12
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@ -458,7 +458,7 @@ PHOSPHORUS 12
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PHOSPHORUS 12
P 12
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@ -471,9 +471,9 @@ PHOSPHORUS 12
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PHOSPHORUS 1
P 1
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PHOSPHORUS 1
P 1
1 0.625438 1.00000000
D 1
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@ -483,7 +483,7 @@ F 1
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SULFUR
SULFUR 12
S 12
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2 146.602801 -0.00078500
3 70.163647 0.02247100
@ -496,7 +496,7 @@ SULFUR
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12 0.092436 0.00050700
SULFUR 12
S 12
1 306.317903 0.00002100
2 146.602801 -0.00000400
3 70.163647 -0.00611900
@ -509,9 +509,9 @@ SULFUR 12
10 0.403554 0.52928200
11 0.193140 0.46625400
12 0.092436 0.12580000
SULFUR 1
S 1
1 0.898845 1.00000000
SULFUR 1
S 1
1 0.146364 1.00000000
P 12
1 55.148271 0.01344700
@ -848,7 +848,7 @@ F 1
G 1
1 0.413265 1.00000000
TI
TITANIUM
S 13
1 68.910511 0.00061600
2 33.720700 -0.00750100
@ -1820,7 +1820,7 @@ F 1
G 1
1 2.525364 1.00000000
NI
NICKEL
S 13
1 97.161835 0.00070900
2 51.187866 -0.01239900
@ -2306,3 +2306,4 @@ F 1
G 1
1 4.099533 1.00000000