LCPQ/qp2
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Added missing atoms to ccECP basis

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This commit is contained in:
Anthony Scemama 2020-05-11 11:26:42 +02:00
parent 602e9e6fe7
commit e60d504478
8 changed files with 776 additions and 0 deletions
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144
data/basis/aug-cc-pv5z_ecp_ccecp
View File

@ -4312,4 +4312,148 @@ H 1
H 1
1 0.386056 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.007901 1.00000000
S 1
1 0.016120 1.00000000
S 1
1 0.032890 1.00000000
S 1
1 0.067106 1.00000000
S 1
1 0.136918 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.005761 1.00000000
P 1
1 0.013420 1.00000000
P 1
1 0.031260 1.00000000
P 1
1 0.072816 1.00000000
P 1
1 0.169614 1.00000000
D 1
1 0.027418 1.00000000
D 1
1 0.048700 1.00000000
D 1
1 0.086500 1.00000000
D 1
1 0.153640 1.00000000
D 1
1 0.272892 1.00000000
F 1
1 0.056135 1.00000000
F 1
1 0.103600 1.00000000
F 1
1 0.191200 1.00000000
F 1
1 0.352871 1.00000000
G 1
1 0.069771 1.00000000
G 1
1 0.172200 1.00000000
G 1
1 0.425000 1.00000000
H 1
1 0.080000 1.00000000
H 1
1 0.200000 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.013285 1.00000000
S 1
1 0.030148 1.00000000
S 1
1 0.068414 1.00000000
S 1
1 0.155252 1.00000000
S 1
1 0.352312 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.008839 1.00000000
P 1
1 0.018268 1.00000000
P 1
1 0.037758 1.00000000
P 1
1 0.078039 1.00000000
P 1
1 0.161292 1.00000000
D 1
1 0.049386 1.00000000
D 1
1 0.108641 1.00000000
D 1
1 0.238992 1.00000000
D 1
1 0.525745 1.00000000
D 1
1 1.156556 1.00000000
F 1
1 0.091063 1.00000000
F 1
1 0.155101 1.00000000
F 1
1 0.264174 1.00000000
F 1
1 0.449952 1.00000000
G 1
1 0.129745 1.00000000
G 1
1 0.240029 1.00000000
G 1
1 0.444056 1.00000000
H 1
1 0.150114 1.00000000
H 1
1 0.375278 1.00000000
$END

72
data/basis/aug-cc-pvdz_ecp_ccecp
View File

@ -2095,4 +2095,76 @@ D 1
D 1
1 0.200927 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.065057 1.00000000
S 1
1 0.026027 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.085299 1.00000000
P 1
1 0.034129 1.00000000
D 1
1 0.117459 1.00000000
D 1
1 0.046975 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.125638 1.00000000
S 1
1 0.050283 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.412739 1.00000000
P 1
1 0.165957 1.00000000
D 1
1 0.235359 1.00000000
D 1
1 0.093299 1.00000000
$END

116
data/basis/aug-cc-pvqz_ecp_ccecp
View File

@ -3511,4 +3511,120 @@ G 1
G 1
1 0.307906 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.010732 1.00000000
S 1
1 0.021902 1.00000000
S 1
1 0.044699 1.00000000
S 1
1 0.091224 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.009547 1.00000000
P 1
1 0.022245 1.00000000
P 1
1 0.051828 1.00000000
P 1
1 0.120755 1.00000000
D 1
1 0.029496 1.00000000
D 1
1 0.052397 1.00000000
D 1
1 0.093077 1.00000000
D 1
1 0.165341 1.00000000
F 1
1 0.056011 1.00000000
F 1
1 0.103375 1.00000000
F 1
1 0.190793 1.00000000
G 1
1 0.069310 1.00000000
G 1
1 0.173274 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.033077 1.00000000
S 1
1 0.073113 1.00000000
S 1
1 0.161610 1.00000000
S 1
1 0.357224 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.016982 1.00000000
P 1
1 0.036270 1.00000000
P 1
1 0.077463 1.00000000
P 1
1 0.165441 1.00000000
D 1
1 0.054472 1.00000000
D 1
1 0.101651 1.00000000
D 1
1 0.189695 1.00000000
D 1
1 0.353995 1.00000000
F 1
1 0.107871 1.00000000
F 1
1 0.213707 1.00000000
F 1
1 0.423382 1.00000000
G 1
1 0.133430 1.00000000
G 1
1 0.333120 1.00000000
$END

92
data/basis/aug-cc-pvtz_ecp_ccecp
View File

@ -2771,4 +2771,96 @@ F 1
F 1
1 0.278735 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.022026 1.00000000
S 1
1 0.055057 1.00000000
S 1
1 0.137621 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.030128 1.00000000
P 1
1 0.075299 1.00000000
P 1
1 0.188193 1.00000000
D 1
1 0.046975 1.00000000
D 1
1 0.117459 1.00000000
D 1
1 0.293702 1.00000000
F 1
1 0.055880 1.00000000
F 1
1 0.139700 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.011896 1.00000000
S 1
1 0.050770 1.00000000
S 1
1 0.216678 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.041631 1.00000000
P 1
1 0.079564 1.00000000
P 1
1 0.152062 1.00000000
D 1
1 0.055493 1.00000000
D 1
1 0.126659 1.00000000
D 1
1 0.289092 1.00000000
F 1
1 0.103982 1.00000000
F 1
1 0.253861 1.00000000
$END

120
data/basis/cc-pv5z_ecp_ccecp
View File

@ -4033,4 +4033,124 @@ G 1
H 1
1 0.965141 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.016120 1.00000000
S 1
1 0.032890 1.00000000
S 1
1 0.067106 1.00000000
S 1
1 0.136918 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.013420 1.00000000
P 1
1 0.031260 1.00000000
P 1
1 0.072816 1.00000000
P 1
1 0.169614 1.00000000
D 1
1 0.048700 1.00000000
D 1
1 0.086500 1.00000000
D 1
1 0.153640 1.00000000
D 1
1 0.272892 1.00000000
F 1
1 0.103600 1.00000000
F 1
1 0.191200 1.00000000
F 1
1 0.352871 1.00000000
G 1
1 0.172200 1.00000000
G 1
1 0.425000 1.00000000
H 1
1 0.200000 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.029521 1.00000000
S 1
1 0.066995 1.00000000
S 1
1 0.152041 1.00000000
S 1
1 0.345047 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.019717 1.00000000
P 1
1 0.040022 1.00000000
P 1
1 0.081236 1.00000000
P 1
1 0.164892 1.00000000
D 1
1 0.109774 1.00000000
D 1
1 0.241489 1.00000000
D 1
1 0.531245 1.00000000
D 1
1 1.168674 1.00000000
F 1
1 0.154893 1.00000000
F 1
1 0.263812 1.00000000
F 1
1 0.449319 1.00000000
G 1
1 0.239979 1.00000000
G 1
1 0.443952 1.00000000
H 1
1 0.374983 1.00000000
$END

60
data/basis/cc-pvdz_ecp_ccecp
View File

@ -1968,4 +1968,64 @@ P 1
D 1
1 0.502317 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.120857 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.070941 1.00000000
D 1
1 0.085542 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.029784 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.020348 1.00000000
D 1
1 0.145290 1.00000000
$END

96
data/basis/cc-pvqz_ecp_ccecp
View File

@ -3271,4 +3271,100 @@ F 1
G 1
1 0.769765 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.016120 1.00000000
S 1
1 0.032890 1.00000000
S 1
1 0.067106 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.013420 1.00000000
P 1
1 0.031260 1.00000000
P 1
1 0.072816 1.00000000
D 1
1 0.048700 1.00000000
D 1
1 0.086500 1.00000000
D 1
1 0.153640 1.00000000
F 1
1 0.103600 1.00000000
F 1
1 0.191200 1.00000000
G 1
1 0.172200 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.030897 1.00000000
S 1
1 0.069571 1.00000000
S 1
1 0.156651 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.025392 1.00000000
P 1
1 0.064751 1.00000000
P 1
1 0.165122 1.00000000
D 1
1 0.105834 1.00000000
D 1
1 0.194029 1.00000000
D 1
1 0.355719 1.00000000
F 1
1 0.180053 1.00000000
F 1
1 0.357087 1.00000000
G 1
1 0.306900 1.00000000
$END

76
data/basis/cc-pvtz_ecp_ccecp
View File

@ -2575,4 +2575,80 @@ D 1
F 1
1 0.696837 1.00000000
SODIUM
S 10
1 22.091548 -0.00006400
2 9.660603 0.00045200
3 4.224568 -0.00261600
4 1.847398 0.02430900
5 0.807864 -0.09998900
6 0.353278 -0.10980100
7 0.154488 0.03299300
8 0.067557 0.37763000
9 0.029543 0.40045900
10 0.012919 0.07245300
S 1
1 0.023820 1.00000000
S 1
1 0.454000 1.00000000
P 10
1 9.294210 0.00001100
2 4.233556 -0.00008100
3 1.928405 0.00095500
4 0.878398 -0.00627800
5 0.400114 -0.00916500
6 0.182254 0.01121400
7 0.083018 0.06407600
8 0.037815 0.02733600
9 0.017225 0.02760300
10 0.007846 -0.00537400
P 1
1 0.015000 1.00000000
P 1
1 0.037340 1.00000000
D 1
1 0.063600 1.00000000
D 1
1 0.136700 1.00000000
F 1
1 0.139700 1.00000000
MAGNESIUM
S 10
1 51.711283 0.00001300
2 22.892200 -0.00007900
3 10.134207 0.00038800
4 4.486338 -0.00555700
5 1.986068 0.04709800
6 0.879218 -0.18005200
7 0.389223 -0.07386000
8 0.172306 0.23765800
9 0.076279 0.58477700
10 0.033768 0.23422500
S 1
1 0.036514 1.00000000
S 1
1 0.167485 1.00000000
P 10
1 13.152061 0.00001800
2 6.979476 -0.00004700
3 3.703836 0.00057800
4 1.965535 0.00074300
5 1.043061 -0.00069400
6 0.553527 -0.00734300
7 0.293743 0.01552600
8 0.155882 -0.00661900
9 0.082723 0.07163400
10 0.043899 -0.01927600
P 1
1 0.030867 1.00000000
P 1
1 0.072377 1.00000000
D 1
1 0.122209 1.00000000
D 1
1 0.286399 1.00000000
F 1
1 0.250810 1.00000000
$END