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Merge branch 'master' into dev-lct

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This commit is contained in:
Emmanuel Giner LCT 2019-06-08 16:40:13 +02:00
commit c568f0b943
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
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S 1 1.00
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NITROGEN
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MG
MAGNESIUM
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SI
SILICON
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TITANIUM
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I 1
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NI
NICKEL
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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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CARBON
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NITROGEN
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MG
MAGNESIUM
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SILICON
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SULFUR 12
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TI
TITANIUM
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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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CARBON
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MG
MAGNESIUM
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SI
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SULFUR
SULFUR 12
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SULFUR 12
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TI
TITANIUM
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NI
NICKEL
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61
data/basis/cc-pvtz_ecp_ncsu
View File

@ -1,5 +1,5 @@
BORON
S 9 1.00
S 9
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CARBON
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NITROGEN
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MG
MAGNESIUM
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SI
SILICON
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PHOSPHORUS 12
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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
S 1
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@ -848,7 +848,7 @@ F 1
G 1
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TI
TITANIUM
S 13
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2 33.720700 -0.00750100
@ -1820,7 +1820,7 @@ F 1
G 1
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NI
NICKEL
S 13
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@ -2306,3 +2306,4 @@ F 1
G 1
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