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Added hydrogen in ccECP

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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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6
data/basis/aug-cc-pcv5z_ecp_ccecp
View File

@ -1,3 +1,8 @@
! Obtained from
! https://pseudopotentiallibrary.org
$DATA
POTASSIUM
S 13
1 33.190598 0.00093460
@ -3216,3 +3221,4 @@ H 1
I 1
1 11.154097 1.00000000
$END

6
data/basis/aug-cc-pcvdz_ecp_ccecp
View File

@ -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
1 8.867564 1.00000000
$END

6
data/basis/aug-cc-pcvqz_ecp_ccecp
View File

@ -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
1 9.808424 1.00000000
$END

6
data/basis/aug-cc-pcvtz_ecp_ccecp
View File

@ -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

6
data/basis/aug-cc-pv5z_ecp_ccecp
View File

@ -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
1 0.386056 1.00000000
$END

7
data/basis/aug-cc-pvdz_ecp_ccecp
View File

@ -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
1 39.320931 0.01006570
@ -2091,3 +2095,4 @@ D 1
D 1
1 0.200927 1.00000000
$END

7
data/basis/aug-cc-pvqz_ecp_ccecp
View File

@ -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
S 8
1 39.320931 0.01006570
@ -3507,3 +3511,4 @@ G 1
G 1
1 0.307906 1.00000000
$END

7
data/basis/aug-cc-pvtz_ecp_ccecp
View File

@ -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
1 39.320931 0.01006570
@ -2767,3 +2771,4 @@ F 1
F 1
1 0.278735 1.00000000
$END

6
data/basis/cc-pcv5z_ecp_ccecp
View File

@ -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

6
data/basis/cc-pcvdz_ecp_ccecp
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

6
data/basis/cc-pcvqz_ecp_ccecp
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

6
data/basis/cc-pcvtz_ecp_ccecp
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

365
data/basis/cc-pv5z_ecp_ccecp
View File

@ -1,3 +1,47 @@
! 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 0.068025 1.00000000
S 1
1 0.171860 1.00000000
S 1
1 0.434193 1.00000000
S 1
1 1.096959 1.00000000
P 1
1 0.236875 1.00000000
P 1
1 0.641066 1.00000000
P 1
1 1.734949 1.00000000
P 1
1 4.695379 1.00000000
D 1
1 0.451746 1.00000000
D 1
1 1.155025 1.00000000
D 1
1 2.953168 1.00000000
F 1
1 1.100898 1.00000000
F 1
1 2.968936 1.00000000
G 1
1 1.819850 1.00000000
HELIUM
S 8
1 39.320931 0.01006570
@ -154,25 +198,25 @@ H 1
1 0.507936 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
s 1
1 0.614105 1.000000
s 1 1.00
s 1
1 0.375720 1.000000
s 1 1.00
s 1
1 0.170896 1.000000
s 1 1.00
s 1
1 0.070664 1.000000
p 9 1.00
p 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
@ -182,37 +226,37 @@ 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 0.566611 1.000000
p 1 1.00
p 1
1 0.436327 1.000000
p 1 1.00
p 1
1 0.143772 1.000000
p 1 1.00
p 1
1 0.057917 1.000000
d 1 1.00
d 1
1 1.022256 1.000000
d 1 1.00
d 1
1 0.808233 1.000000
d 1 1.00
d 1
1 0.380163 1.000000
d 1 1.00
d 1
1 0.134838 1.000000
f 1 1.00
f 1
1 1.002171 1.000000
f 1 1.00
f 1
1 0.799174 1.000000
f 1 1.00
f 1
1 0.272717 1.000000
g 1 1.00
g 1
1 0.824366 1.000000
g 1 1.00
g 1
1 0.486131 1.000000
h 1 1.00
h 1
1 0.632779 1.000000
CARBON
s 9 1.00
s 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -222,15 +266,15 @@ 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 0.098302 1.000000
s 1 1.00
s 1
1 0.232034 1.000000
s 1 1.00
s 1
1 0.744448 1.000000
s 1 1.00
s 1
1 1.009914 1.000000
p 9 1.00
p 9
1 9.934169 0.0209076
2 3.886955 0.0572698
3 1.871016 0.1122682
@ -240,33 +284,33 @@ 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 0.084047 1.000000
p 1 1.00
p 1
1 0.216618 1.000000
p 1 1.00
p 1
1 0.576869 1.000000
p 1 1.00
p 1
1 1.006252 1.000000
d 1 1.00
d 1
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d 1 1.00
d 1
1 0.606933 1.000000
d 1 1.00
d 1
1 1.001526 1.000000
d 1 1.00
d 1
1 1.504882 1.000000
f 1 1.00
f 1
1 0.400573 1.000000
f 1 1.00
f 1
1 1.099564 1.000000
f 1 1.00
f 1
1 1.501091 1.000000
g 1 1.00
g 1
1 0.797648 1.000000
g 1 1.00
g 1
1 1.401343 1.000000
h 1 1.00
h 1
1 1.001703 1.000000
NITROGEN
@ -517,14 +561,14 @@ S 10
8 0.120466 0.451564
9 0.065853 0.302904
10 0.035999 0.079545
S 1
S 1
1 0.967736 1.000000
S 1
S 1
1 0.379373 1.000000
S 1
1 0.148722 1.000000
1 0.148722 1.000000
S 1
1 0.058302 1.000000
1 0.058302 1.000000
P 10
1 1.570603 -0.002645
2 0.977752 -0.037850
@ -537,33 +581,33 @@ P 10
9 0.035429 0.112350
10 0.022056 0.052665
P 1
1 0.951381 1.000000
1 0.951381 1.000000
P 1
1 0.456240 1.000000
1 0.456240 1.000000
P 1
1 0.218792 1.000000
1 0.218792 1.000000
P 1
1 0.104923 1.000000
1 0.104923 1.000000
D 1
1 1.586180 1.000000
1 1.586180 1.000000
D 1
1 0.603516 1.000000
1 0.603516 1.000000
D 1
1 0.229628 1.000000
1 0.229628 1.000000
D 1
1 0.087370 1.000000
1 0.087370 1.000000
F 1
1 0.546132 1.000000
1 0.546132 1.000000
F 1
1 0.262335 1.000000
1 0.262335 1.000000
F 1
1 0.126013 1.000000
1 0.126013 1.000000
G 1
1 0.535941 1.000000
1 0.535941 1.000000
G 1
1 0.243699 1.000000
1 0.243699 1.000000
H 1
1 0.443982 1.000000
1 0.443982 1.000000
SILICON
S 10
@ -577,16 +621,16 @@ S 10
8 0.155857 0.445219
9 0.086011 0.267230
10 0.047466 0.060787
S 1
S 1
1 0.700625 1.000000
S 1
S 1
1 0.318864 1.000000
S 1
S 1
1 0.145120 1.000000
S 1
S 1
1 0.066046 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
@ -596,33 +640,33 @@ P 10
8 0.098739 0.294696
9 0.056318 0.153898
10 0.032122 0.042337
P 1
P 1
1 1.336968 1.000000
P 1
P 1
1 0.652035 1.000000
P 1
P 1
1 0.317995 1.000000
P 1
P 1
1 0.155085 1.000000
D 1
D 1
1 2.145983 1.000000
D 1
D 1
1 0.828929 1.000000
D 1
D 1
1 0.320190 1.000000
D 1
D 1
1 0.123680 1.000000
F 1
F 1
1 0.756775 1.000000
F 1
F 1
1 0.357607 1.000000
F 1
F 1
1 0.168984 1.000000
G 1
G 1
1 0.702896 1.000000
G 1
G 1
1 0.316879 1.000000
H 1
H 1
1 0.575435 1.000000
PHOSPHORUS
@ -637,15 +681,15 @@ S 10
8 0.163080 0.376899
9 0.099853 0.152113
10 0.061140 0.054943
S 1
S 1
1 0.880402 1.000000
S 1
S 1
1 0.402152 1.000000
S 1
S 1
1 0.183696 1.000000
S 1
S 1
1 0.083909 1.000000
P 10
P 10
1 5.861284 -0.003160
2 3.406365 0.007462
3 1.979655 -0.060893
@ -656,33 +700,33 @@ P 10
8 0.131245 0.276016
9 0.076275 0.134133
10 0.044328 0.040073
P 1
P 1
1 1.818940 1.000000
P 1
P 1
1 0.887311 1.000000
P 1
P 1
1 0.432846 1.000000
P 1
P 1
1 0.211150 1.000000
D 1
D 1
1 2.631593 1.000000
D 1
D 1
1 1.041129 1.000000
D 1
D 1
1 0.411898 1.000000
D 1
D 1
1 0.162958 1.000000
F 1
F 1
1 1.006219 1.000000
F 1
F 1
1 0.473918 1.000000
F 1
F 1
1 0.223210 1.000000
G 1
G 1
1 0.912065 1.000000
G 1
G 1
1 0.408483 1.000000
H 1
H 1
1 0.739580 1.000000
SULFUR
@ -697,15 +741,15 @@ S 10
8 0.241726 0.432098
9 0.135289 0.230974
10 0.075718 0.051205
S 1
S 1
1 1.063029 1.000000
S 1
S 1
1 0.493066 1.000000
S 1
S 1
1 0.228700 1.000000
S 1
S 1
1 0.106078 1.000000
P 10
P 10
1 6.808844 -0.003573
2 3.941560 0.001903
3 2.281723 -0.065016
@ -716,33 +760,33 @@ P 10
8 0.148333 0.248015
9 0.085868 0.114905
10 0.049708 0.032934
P 1
P 1
1 2.340619 1.000000
P 1
P 1
1 1.091901 1.000000
P 1
P 1
1 0.509373 1.000000
P 1
P 1
1 0.237623 1.000000
D 1
D 1
1 2.970037 1.000000
D 1
D 1
1 1.199940 1.000000
D 1
D 1
1 0.484794 1.000000
D 1
D 1
1 0.195864 1.000000
F 1
F 1
1 1.247601 1.000000
F 1
F 1
1 0.566437 1.000000
F 1
F 1
1 0.257174 1.000000
G 1
G 1
1 1.084319 1.000000
G 1
G 1
1 0.461540 1.000000
H 1
H 1
1 0.868299 1.000000
CHLORINE
@ -757,16 +801,16 @@ S 10
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
S 1
1 1.312097 1.000000
S 1
S 1
1 0.611646 1.000000
S 1
S 1
1 0.285124 1.000000
S 1
S 1
1 0.132913 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
@ -776,33 +820,33 @@ P 10
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
P 1
1 2.989744 1.000000
P 1
P 1
1 1.418767 1.000000
P 1
P 1
1 0.673268 1.000000
P 1
P 1
1 0.319496 1.000000
D 1
D 1
1 3.508629 1.000000
D 1
D 1
1 1.434082 1.000000
D 1
D 1
1 0.586152 1.000000
D 1
D 1
1 0.239578 1.000000
F 1
F 1
1 1.580619 1.000000
F 1
F 1
1 0.721906 1.000000
F 1
F 1
1 0.329711 1.000000
G 1
G 1
1 1.330843 1.000000
G 1
G 1
1 0.560558 1.000000
H 1
H 1
1 1.054587 1.000000
ARGON
@ -816,17 +860,17 @@ 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 1.529505 1.000000
S 1
S 1
1 0.723273 1.000000
S 1
S 1
1 0.342021 1.000000
S 1
S 1
1 0.161735 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
@ -836,33 +880,33 @@ P 10
8 0.218082 0.231893
9 0.131285 0.095994
10 0.079034 0.046211
P 1
P 1
1 3.848596 1.000000
P 1
P 1
1 1.837529 1.000000
P 1
P 1
1 0.877336 1.000000
P 1
P 1
1 0.418888 1.000000
D 1
D 1
1 3.766125 1.000000
D 1
D 1
1 1.581658 1.000000
D 1
D 1
1 0.664248 1.000000
D 1
D 1
1 0.278964 1.000000
F 1
F 1
1 1.962257 1.000000
F 1
F 1
1 0.915696 1.000000
F 1
F 1
1 0.427314 1.000000
G 1
G 1
1 1.608765 1.000000
G 1
G 1
1 0.673020 1.000000
H 1
H 1
1 1.266388 1.000000
POTASSIUM
@ -3989,3 +4033,4 @@ G 1
H 1
1 0.965141 1.00000000
$END

121
data/basis/cc-pvdz_ecp_ccecp
View File

@ -1,3 +1,23 @@
! 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 0.139013 1.00000000
P 1
1 0.740212 1.00000000
HELIUM
S 8
1 39.320931 0.01006570
@ -72,19 +92,19 @@ D 1
1 0.227966 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
S 1
1 0.082513 1.000000
p 9 1.00
P 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
@ -94,13 +114,13 @@ 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 0.086803 1.000000
d 1 1.00
D 1
1 0.349879 1.000000
CARBON
s 9 1.00
S 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -110,9 +130,9 @@ 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 0.127852 1.000000
p 9 1.00
P 9
1 9.934169 0.0209076
2 3.886955 0.0572698
3 1.871016 0.1122682
@ -122,9 +142,9 @@ 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 0.149161 1.000000
d 1 1.00
D 1
1 0.561160 1.000000
NITROGEN
@ -255,7 +275,7 @@ S 10
8 0.120466 0.451564
9 0.065853 0.302904
10 0.035999 0.079545
S 1
S 1
1 0.236926 1.000000
P 10
1 1.570603 -0.002645
@ -269,9 +289,9 @@ P 10
9 0.035429 0.112350
10 0.022056 0.052665
P 1
1 0.202698 1.000000
1 0.202698 1.000000
D 1
1 0.192882 1.000000
1 0.192882 1.000000
SILICON
S 10
@ -285,10 +305,10 @@ S 10
8 0.155857 0.445219
9 0.086011 0.267230
10 0.047466 0.060787
S 1
S 1
1 0.325961 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
@ -298,9 +318,9 @@ P 10
8 0.098739 0.294696
9 0.056318 0.153898
10 0.032122 0.042337
P 1
P 1
1 0.289072 1.000000
D 1
D 1
1 0.281966 1.000000
PHOSPHORUS
@ -315,9 +335,9 @@ S 10
8 0.163080 0.376899
9 0.099853 0.152113
10 0.061140 0.054943
S 1
S 1
1 0.423189 1.000000
P 10
P 10
1 5.861284 -0.003160
2 3.406365 0.007462
3 1.979655 -0.060893
@ -328,9 +348,9 @@ P 10
8 0.131245 0.276016
9 0.076275 0.134133
10 0.044328 0.040073
P 1
P 1
1 0.392030 1.000000
D 1
D 1
1 0.386250 1.000000
SULFUR
@ -345,9 +365,9 @@ S 10
8 0.241726 0.432098
9 0.135289 0.230974
10 0.075718 0.051205
S 1
S 1
1 0.529726 1.000000
P 10
P 10
1 6.808844 -0.003573
2 3.941560 0.001903
3 2.281723 -0.065016
@ -358,9 +378,9 @@ P 10
8 0.148333 0.248015
9 0.085868 0.114905
10 0.049708 0.032934
P 1
P 1
1 0.497174 1.000000
D 1
D 1
1 0.499639 1.000000
CHLORINE
@ -375,10 +395,10 @@ S 10
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
S 1
1 0.648040 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
@ -388,9 +408,9 @@ P 10
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
P 1
1 0.633351 1.000000
D 1
D 1
1 0.633222 1.000000
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

261
data/basis/cc-pvqz_ecp_ccecp
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

171
data/basis/cc-pvtz_ecp_ccecp
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
7 0.147217 0.37823130
8 0.063055 0.11642410
S 1
1 0.091791 1.00000000
S 1
1 0.287637 1.00000000
P 1
1 0.393954 1.00000000
P 1
1 1.462694 1.00000000
D 1
1 1.065841 1.00000000
HELIUM
S 8
1 39.320931 0.01006570
@ -94,21 +120,21 @@ F 1
1 0.323452 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
s 1
1 0.626026 1.000000
s 1 1.00
s 1
1 0.092094 1.000000
p 9 1.00
p 9
1 7.470701 0.0047397
2 3.735743 0.0376009
3 1.868068 0.0510600
@ -118,19 +144,19 @@ 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 0.235016 1.000000
p 1 1.00
p 1
1 0.082056 1.000000
d 1 1.00
d 1
1 0.699153 1.000000
d 1 1.00
d 1
1 0.207316 1.000000
f 1 1.00
f 1
1 0.478872 1.000000
CARBON
s 9 1.00
s 9
1 13.073594 0.0051583
2 6.541187 0.0603424
3 4.573411 -0.1978471
@ -140,11 +166,11 @@ 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 0.921552 1.000000
s 1 1.00
s 1
1 0.132800 1.000000
p 9 1.00
p 9
1 9.934169 0.0209076
2 3.886955 0.0572698
3 1.871016 0.1122682
@ -154,15 +180,15 @@ 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 0.376742 1.000000
p 1 1.00
p 1
1 0.126772 1.000000
d 1 1.00
d 1
1 1.141611 1.000000
d 1 1.00
d 1
1 0.329486 1.000000
f 1 1.00
f 1
1 0.773485 1.000000
NITROGEN
@ -325,9 +351,9 @@ S 10
8 0.120466 0.451564
9 0.065853 0.302904
10 0.035999 0.079545
S 1
S 1
1 0.384847 1.000000
S 1
S 1
1 0.064802 1.000000
P 10
1 1.570603 -0.002645
@ -341,15 +367,15 @@ P 10
9 0.035429 0.112350
10 0.022056 0.052665
P 1
1 0.276146 1.000000
1 0.276146 1.000000
P 1
1 0.045973 1.000000
1 0.045973 1.000000
D 1
1 0.354021 1.000000
1 0.354021 1.000000
D 1
1 0.114469 1.000000
1 0.114469 1.000000
F 1
1 0.256594 1.000000
1 0.256594 1.000000
SILICON
S 10
@ -363,12 +389,12 @@ S 10
8 0.155857 0.445219
9 0.086011 0.267230
10 0.047466 0.060787
S 1
S 1
1 0.528701 1.000000
S 1
S 1
1 0.090848 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
@ -378,15 +404,15 @@ P 10
8 0.098739 0.294696
9 0.056318 0.153898
10 0.032122 0.042337
P 1
P 1
1 0.411682 1.000000
P 1
P 1
1 0.070048 1.000000
D 1
D 1
1 0.524220 1.000000
D 1
D 1
1 0.168245 1.000000
F 1
F 1
1 0.350329 1.000000
PHOSPHORUS
@ -401,11 +427,11 @@ S 10
8 0.163080 0.376899
9 0.099853 0.152113
10 0.061140 0.054943
S 1
S 1
1 0.677625 1.000000
S 1
S 1
1 0.117987 1.000000
P 10
P 10
1 5.861284 -0.003160
2 3.406365 0.007462
3 1.979655 -0.060893
@ -416,15 +442,15 @@ P 10
8 0.131245 0.276016
9 0.076275 0.134133
10 0.044328 0.040073
P 1
P 1
1 0.566577 1.000000
P 1
P 1
1 0.097308 1.000000
D 1
D 1
1 0.725126 1.000000
D 1
D 1
1 0.230876 1.000000
F 1
F 1
1 0.463938 1.000000
SULFUR
@ -439,11 +465,11 @@ S 10
8 0.241726 0.432098
9 0.135289 0.230974
10 0.075718 0.051205
S 1
S 1
1 0.833303 1.000000
S 1
S 1
1 0.149345 1.000000
P 10
P 10
1 6.808844 -0.003573
2 3.941560 0.001903
3 2.281723 -0.065016
@ -454,15 +480,15 @@ P 10
8 0.148333 0.248015
9 0.085868 0.114905
10 0.049708 0.032934
P 1
P 1
1 0.708198 1.000000
P 1
P 1
1 0.114216 1.000000
D 1
D 1
1 0.921034 1.000000
D 1
D 1
1 0.289603 1.000000
F 1
F 1
1 0.565677 1.000000
CHLORINE
@ -477,12 +503,12 @@ S 10
8 0.298860 0.425061
9 0.169884 0.227195
10 0.096569 0.059828
S 1
S 1
1 1.020976 1.000000
S 1
S 1
1 0.186161 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
@ -492,15 +518,15 @@ P 10
8 0.183840 0.241328
9 0.107859 0.110223
10 0.063281 0.040289
P 1
P 1
1 0.899235 1.000000
P 1
P 1
1 0.143669 1.000000
D 1
D 1
1 1.172371 1.000000
D 1
D 1
1 0.363254 1.000000
F 1
F 1
1 0.720453 1.000000
ARGON
@ -514,13 +540,13 @@ 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 1.218276 1.000000
S 1
S 1
1 0.225444 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
@ -530,15 +556,15 @@ P 10
8 0.218082 0.231893
9 0.131285 0.095994
10 0.079034 0.046211
P 1
P 1
1 1.112833 1.000000
P 1
P 1
1 0.178044 1.000000
D 1
D 1
1 1.452494 1.000000
D 1
D 1
1 0.444353 1.000000
F 1
F 1
1 0.913483 1.000000
POTASSIUM
@ -2549,3 +2575,4 @@ D 1
F 1
1 0.696837 1.00000000
$END

6
data/pseudo/ccecp
View File

@ -6,7 +6,6 @@ H GEN 0 1
1
0.00000000000000 2 1.000000000000000
He GEN 0 1
3
2.000000 1 32.000000
@ -15,7 +14,6 @@ He GEN 0 1
1
0.000000 2 1.0000000
Li GEN 2 1
3
1.000 1 15.0000000000000
@ -24,7 +22,6 @@ Li GEN 2 1
1
6.75286789026804 2 1.33024777689591
Be GEN 2 1
4
2 1 17.94900205362972
@ -34,7 +31,6 @@ Be GEN 2 1
1
12.66391859014478 2 2.487403700772570
B GEN 2 1
3
3.00000 1 31.49298
@ -79,7 +75,6 @@ F GEN 2 1
1
78.90177172847011 2 14.78076492090162
Ne GEN 2 1
3
8.000 1 14.79351199705315
@ -88,7 +83,6 @@ Ne GEN 2 1
1
81.62205749824426 2 16.55441468334002
Na GEN 10 2
3
1.000000 1 4.311678