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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

125
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
@ -154,7 +198,7 @@ H 1
1 0.507936 1.00000000
BORON
s 9 1.00
s 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -164,15 +208,15 @@ s 9 1.00
7 0.161898 0.4308431
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
1 0.206619 1.000000
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
@ -3989,3 +4033,4 @@ G 1
H 1
1 0.965141 1.00000000
$END

41
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
@ -72,7 +92,7 @@ D 1
1 0.227966 1.00000000
BORON
s 9 1.00
S 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -82,9 +102,9 @@ s 9 1.00
7 0.161898 0.4308431
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
@ -1948,3 +1968,4 @@ P 1
D 1
1 0.502317 1.00000000
$END

91
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
@ -122,7 +156,7 @@ G 1
1 0.422045 1.00000000
BORON
s 9 1.00
s 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -132,13 +166,13 @@ s 9 1.00
7 0.161898 0.4308431
8 0.081044 0.2486558
9 0.040569 0.0317295
s 1 1.00
s 1
1 0.422217 1.000000
s 1 1.00
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
@ -3237,3 +3271,4 @@ F 1
G 1
1 0.769765 1.00000000
$END

63
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
@ -94,7 +120,7 @@ F 1
1 0.323452 1.00000000
BORON
s 9 1.00
s 9
1 11.76050 -0.0036757
2 5.150520 0.0250517
3 2.578276 -0.1249228
@ -104,11 +130,11 @@ s 9 1.00
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
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
@ -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