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1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-07-19 17:23:25 +02:00

Added hydrogen in ccECP

This commit is contained in:
Anthony Scemama 2020-05-11 10:21:01 +02:00
parent 398b7a2d32
commit 579a52b504
17 changed files with 595 additions and 404 deletions

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
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@ -3216,3 +3221,4 @@ H 1
I 1
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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -1586,3 +1591,4 @@ D 1
F 1
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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -2646,3 +2651,4 @@ G 1
H 1
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$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -2102,3 +2107,4 @@ F 1
G 1
1 9.295253 1.00000000
$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
@ -4307,3 +4312,4 @@ H 1
H 1
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$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
@ -17,7 +22,6 @@ P 1
P 1
1 0.740212 1.00000000
HELIUM
S 8
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@ -2091,3 +2095,4 @@ D 1
D 1
1 0.200927 1.00000000
$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
@ -35,7 +40,6 @@ F 1
F 1
1 1.421460 1.00000000
HELIUM
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1 39.320931 0.01006570
@ -3507,3 +3511,4 @@ G 1
G 1
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$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
@ -25,7 +30,6 @@ D 1
D 1
1 1.065841 1.00000000
HELIUM
S 8
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@ -2767,3 +2771,4 @@ F 1
F 1
1 0.278735 1.00000000
$END

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@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -3052,3 +3057,4 @@ H 1
I 1
1 11.154097 1.00000000
$END

View File

@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -1494,3 +1499,4 @@ D 1
F 1
1 8.867564 1.00000000
$END

View File

@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -2506,3 +2511,4 @@ G 1
H 1
1 9.808424 1.00000000
$END

View File

@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -1986,3 +1991,4 @@ F 1
G 1
1 9.295253 1.00000000
$END

View File

@ -1,3 +1,47 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
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S 1
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F 1
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HELIUM
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@ -154,25 +198,25 @@ H 1
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BORON
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CARBON
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f 1 1.00
f 1
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f 1 1.00
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NITROGEN
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F 1
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H 1
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SILICON
S 10
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S 1
S 1
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S 1
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P 1
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P 1
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P 1
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P 1
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D 1
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D 1
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D 1
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D 1
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F 1
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F 1
F 1
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F 1
F 1
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G 1
G 1
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G 1
G 1
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H 1
H 1
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PHOSPHORUS
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S 1
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S 1
S 1
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P 10
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SULFUR
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D 1
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CHLORINE
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S 1
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S 1
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D 1
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D 1
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F 1
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F 1
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F 1
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G 1
G 1
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H 1
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ARGON
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S 1
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S 1
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S 1
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S 1
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P 10
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P 1
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P 1
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P 1
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D 1
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F 1
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F 1
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G 1
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G 1
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H 1
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POTASSIUM
@ -3989,3 +4033,4 @@ G 1
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$END

View File

@ -1,3 +1,23 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
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3 4.374164 0.02801110
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S 1
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P 1
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HELIUM
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BORON
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CARBON
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NITROGEN
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SILICON
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PHOSPHORUS
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SULFUR
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CHLORINE
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ARGON
@ -404,11 +424,11 @@ S 10
7 0.625231 0.391895
8 0.357808 0.424724
9 0.204767 0.223240
10 0.117184 0.063299
S 1
10 0.117184 0.063299
S 1
1 0.777098 1.000000
P 10
1 7.610920 -0.008071
P 10
1 7.610920 -0.008071
2 4.581784 -0.012332
3 2.758240 -0.061298
4 1.660464 0.101944
@ -418,21 +438,21 @@ P 10
8 0.218082 0.231893
9 0.131285 0.095994
10 0.079034 0.046211
P 1
P 1
1 0.784009 1.000000
D 1
D 1
1 0.785910 1.000000
@ -1948,3 +1968,4 @@ P 1
D 1
1 0.502317 1.00000000
$END

View File

@ -1,3 +1,37 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
2 10.212443 0.01046440
3 4.374164 0.02801110
4 1.873529 0.07588620
5 0.802465 0.18210620
6 0.343709 0.34852140
7 0.147217 0.37823130
8 0.063055 0.11642410
S 1
1 0.081856 1.00000000
S 1
1 0.233254 1.00000000
S 1
1 0.664673 1.00000000
P 1
1 0.284469 1.00000000
P 1
1 0.847159 1.00000000
P 1
1 2.522868 1.00000000
D 1
1 0.665279 1.00000000
D 1
1 2.048739 1.00000000
F 1
1 1.421460 1.00000000
HELIUM
S 8
1 39.320931 0.01006570
@ -122,23 +156,23 @@ G 1
1 0.422045 1.00000000
BORON
s 9 1.00
s 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
2 5.150520 0.0250517
3 2.578276 -0.1249228
4 1.290648 -0.0662874
5 0.646080 0.1007341
6 0.323418 0.3375492
6 0.323418 0.3375492
7 0.161898 0.4308431
8 0.081044 0.2486558
8 0.081044 0.2486558
9 0.040569 0.0317295
s 1 1.00
1 0.422217 1.000000
s 1 1.00
s 1
1 0.422217 1.000000
s 1
1 0.305133 1.000000
s 1 1.00
s 1
1 0.082968 1.000000
p 9 1.00
p 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
@ -148,27 +182,27 @@ p 9 1.00
7 0.116803 0.2850185
8 0.058408 0.1448808
9 0.029207 0.0176962
p 1 1.00
p 1
1 0.447031 1.000000
p 1 1.00
p 1
1 0.196614 1.000000
p 1 1.00
p 1
1 0.066445 1.000000
d 1 1.00
d 1
1 1.142614 1.000000
d 1 1.00
d 1
1 0.410733 1.000000
d 1 1.00
d 1
1 0.149100 1.000000
f 1 1.00
f 1
1 0.870011 1.000000
f 1 1.00
f 1
1 0.315902 1.000000
g 1 1.00
g 1
1 0.710746 1.000000
CARBON
s 9 1.00
s 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -178,13 +212,13 @@ s 9 1.00
7 0.231300 0.4336405
8 0.102619 0.2131940
9 0.051344 0.0049848
s 1 1.00
s 1
1 0.846879 1.000000
s 1 1.00
s 1
1 0.269659 1.000000
s 1 1.00
s 1
1 0.109576 1.000000
p 9 1.00
p 9
1 9.934169 0.0209076
2 3.886955 0.0572698
3 1.871016 0.1122682
@ -194,23 +228,23 @@ p 9 1.00
7 0.117063 0.2016934
8 0.058547 0.0453575
9 0.029281 0.0029775
p 1 1.00
p 1
1 0.804681 1.000000
p 1 1.00
p 1
1 0.313254 1.000000
p 1 1.00
p 1
1 0.105389 1.000000
d 1 1.00
d 1
1 2.013760 1.000000
d 1 1.00
d 1
1 0.684884 1.000000
d 1 1.00
d 1
1 0.240171 1.000000
f 1 1.00
f 1
1 0.457302 1.000000
f 1 1.00
f 1
1 1.324930 1.000000
g 1 1.00
g 1
1 1.034180 1.000000
NITROGEN
@ -413,12 +447,12 @@ S 10
8 0.120466 0.451564
9 0.065853 0.302904
10 0.035999 0.079545
S 1
S 1
1 0.347290 1.000000
S 1
S 1
1 0.142082 1.000000
S 1
1 0.058128 1.000000
1 0.058128 1.000000
P 10
1 1.570603 -0.002645
2 0.977752 -0.037850
@ -431,23 +465,23 @@ P 10
9 0.035429 0.112350
10 0.022056 0.052665
P 1
1 0.868497 1.000000
1 0.868497 1.000000
P 1
1 0.350263 1.000000
1 0.350263 1.000000
P 1
1 0.141260 1.000000
1 0.141260 1.000000
D 1
1 0.641818 1.000000
1 0.641818 1.000000
D 1
1 0.240140 1.000000
1 0.240140 1.000000
D 1
1 0.089850 1.000000
1 0.089850 1.000000
F 1
1 0.407281 1.000000
1 0.407281 1.000000
F 1
1 0.159215 1.000000
1 0.159215 1.000000
G 1
1 0.351808 1.000000
1 0.351808 1.000000
SILICON
S 10
@ -461,14 +495,14 @@ S 10
8 0.155857 0.445219
9 0.086011 0.267230
10 0.047466 0.060787
S 1
S 1
1 0.488504 1.000000
S 1
S 1
1 0.199457 1.000000
S 1
S 1
1 0.081439 1.000000
P 10
1 5.027868 -0.003242
P 10
1 5.027868 -0.003242
2 2.867751 0.010649
3 1.635683 -0.049761
4 0.932947 -0.000017
@ -478,23 +512,23 @@ P 10
8 0.098739 0.294696
9 0.056318 0.153898
10 0.032122 0.042337
P 1
P 1
1 1.225790 1.000000
P 1
P 1
1 0.501364 1.000000
P 1
P 1
1 0.205064 1.000000
D 1
D 1
1 0.997003 1.000000
D 1
D 1
1 0.365942 1.000000
D 1
D 1
1 0.134316 1.000000
F 1
F 1
1 0.549116 1.000000
F 1
F 1
1 0.214998 1.000000
G 1
G 1
1 0.459547 1.000000
PHOSPHORUS
@ -509,13 +543,13 @@ S 10
8 0.163080 0.376899
9 0.099853 0.152113
10 0.061140 0.054943
S 1
S 1
1 0.636005 1.000000
S 1
S 1
1 0.258590 1.000000
S 1
S 1
1 0.105139 1.000000
P 10
P 10
1 5.861284 -0.003160
2 3.406365 0.007462
3 1.979655 -0.060893
@ -526,23 +560,23 @@ P 10
8 0.131245 0.276016
9 0.076275 0.134133
10 0.044328 0.040073
P 1
P 1
1 1.653678 1.000000
P 1
P 1
1 0.679946 1.000000
P 1
P 1
1 0.279575 1.000000
D 1
D 1
1 1.375779 1.000000
D 1
D 1
1 0.502887 1.000000
D 1
D 1
1 0.183820 1.000000
F 1
F 1
1 0.726730 1.000000
F 1
F 1
1 0.284724 1.000000
G 1
G 1
1 0.594990 1.000000
SULFUR
@ -557,13 +591,13 @@ S 10
8 0.241726 0.432098
9 0.135289 0.230974
10 0.075718 0.051205
S 1
S 1
1 0.818729 1.000000
S 1
S 1
1 0.332501 1.000000
S 1
S 1
1 0.135035 1.000000
P 10
P 10
1 6.808844 -0.003573
2 3.941560 0.001903
3 2.281723 -0.065016
@ -574,23 +608,23 @@ P 10
8 0.148333 0.248015
9 0.085868 0.114905
10 0.049708 0.032934
P 1
P 1
1 2.088209 1.000000
P 1
P 1
1 0.838124 1.000000
P 1
P 1
1 0.336390 1.000000
D 1
D 1
1 1.681890 1.000000
D 1
D 1
1 0.613672 1.000000
D 1
D 1
1 0.223911 1.000000
F 1
F 1
1 0.898397 1.000000
F 1
F 1
1 0.339271 1.000000
G 1
G 1
1 0.691446 1.000000
CHLORINE
@ -605,14 +639,14 @@ S 10
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
S 1
1 1.038268 1.000000
S 1
S 1
1 0.418863 1.000000
S 1
S 1
1 0.168980 1.000000
P 10
1 7.682894 -0.004609
P 10
1 7.682894 -0.004609
2 4.507558 -0.001798
3 2.644587 -0.068614
4 1.551581 0.062352
@ -622,23 +656,23 @@ P 10
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
P 1
1 2.626653 1.000000
P 1
P 1
1 1.069041 1.000000
P 1
P 1
1 0.435097 1.000000
D 1
D 1
1 2.102692 1.000000
D 1
D 1
1 0.763188 1.000000
D 1
D 1
1 0.277005 1.000000
F 1
F 1
1 1.139446 1.000000
F 1
F 1
1 0.434852 1.000000
G 1
G 1
1 0.844301 1.000000
ARGON
@ -652,15 +686,15 @@ S 10
7 0.625231 0.391895
8 0.357808 0.424724
9 0.204767 0.223240
10 0.117184 0.063299
S 1
10 0.117184 0.063299
S 1
1 1.261554 1.000000
S 1
S 1
1 0.507496 1.000000
S 1
S 1
1 0.204155 1.000000
P 10
1 7.610920 -0.008071
P 10
1 7.610920 -0.008071
2 4.581784 -0.012332
3 2.758240 -0.061298
4 1.660464 0.101944
@ -670,23 +704,23 @@ P 10
8 0.218082 0.231893
9 0.131285 0.095994
10 0.079034 0.046211
P 1
P 1
1 3.256840 1.000000
P 1
P 1
1 1.339778 1.000000
P 1
P 1
1 0.551149 1.000000
D 1
D 1
1 2.467298 1.000000
D 1
D 1
1 0.904123 1.000000
D 1
D 1
1 0.331309 1.000000
F 1
F 1
1 1.430464 1.000000
F 1
F 1
1 0.561192 1.000000
G 1
G 1
1 1.018010 1.000000
POTASSIUM
@ -3237,3 +3271,4 @@ F 1
G 1
1 0.769765 1.00000000
$END

View File

@ -1,3 +1,29 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
HYDROGEN
S 8
1 23.843185 0.00411490
2 10.212443 0.01046440
3 4.374164 0.02801110
4 1.873529 0.07588620
5 0.802465 0.18210620
6 0.343709 0.34852140