mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-14 18:13:51 +01:00
296 lines
8.2 KiB
Plaintext
296 lines
8.2 KiB
Plaintext
|
!----------------------------------------------------------------------
|
||
|
|
! Basis Set Exchange
|
||
|
|
! Version 2.1.0+44.g1191679.dirty
|
||
|
|
! https://www.basissetexchange.org
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
! Basis set: MIDI!
|
||
|
|
! Description: VDZP Valence Double Zeta + Polarization on some atoms
|
||
|
|
! Role: orbital
|
||
|
|
! Version: 1 (Data from the original Basis Set Exchange, plus Li)
|
||
|
|
!----------------------------------------------------------------------
|
||
|
|
|
||
|
|
|
||
|
|
$DATA
|
||
|
|
|
||
|
|
HYDROGEN
|
||
|
|
S 2
|
||
|
|
1 4.501800 0.070452
|
||
|
|
2 0.681444 0.407826
|
||
|
|
S 1
|
||
|
|
1 0.151398 1.000000
|
||
|
|
|
||
|
|
LITHIUM
|
||
|
|
S 3
|
||
|
|
1 35.0461500 0.737600000E-01
|
||
|
|
2 5.20169000 0.397471000
|
||
|
|
3 1.05624000 0.665092000
|
||
|
|
S 2
|
||
|
|
1 0.715170000 -0.939700000E-01
|
||
|
|
2 0.705300000E-01 0.570100000
|
||
|
|
S 1
|
||
|
|
1 0.273500000E-01 1.000000
|
||
|
|
P 1
|
||
|
|
1 0.5 1.000000
|
||
|
|
|
||
|
|
CARBON
|
||
|
|
S 3
|
||
|
|
1 153.17226 0.070740
|
||
|
|
2 23.073030 0.395380
|
||
|
|
3 4.9232900 0.663311
|
||
|
|
S 2
|
||
|
|
1 5.725570 -0.081380
|
||
|
|
2 0.455040 0.574853
|
||
|
|
S 1
|
||
|
|
1 0.147070 1.000000
|
||
|
|
P 2
|
||
|
|
1 4.251310 0.109931
|
||
|
|
2 0.863270 0.462713
|
||
|
|
P 1
|
||
|
|
1 0.201350 1.000000
|
||
|
|
|
||
|
|
NITROGEN
|
||
|
|
S 3
|
||
|
|
1 218.36449 0.067870
|
||
|
|
2 32.598890 0.390202
|
||
|
|
3 6.9173900 0.670083
|
||
|
|
S 2
|
||
|
|
1 8.326380 -0.080890
|
||
|
|
2 0.659190 0.567202
|
||
|
|
S 1
|
||
|
|
1 0.210090 1.000000
|
||
|
|
P 2
|
||
|
|
1 6.120350 0.115919
|
||
|
|
2 1.259380 0.469958
|
||
|
|
P 1
|
||
|
|
1 0.291450 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.850000 1.000000
|
||
|
|
|
||
|
|
OXYGEN
|
||
|
|
S 3
|
||
|
|
1 281.86658 0.069060
|
||
|
|
2 42.416000 0.393159
|
||
|
|
3 9.0956200 0.665669
|
||
|
|
S 2
|
||
|
|
1 11.46603 -0.080820
|
||
|
|
2 0.887860 0.582090
|
||
|
|
S 1
|
||
|
|
1 0.278800 1.000000
|
||
|
|
P 2
|
||
|
|
1 8.047240 0.124271
|
||
|
|
2 1.668420 0.476594
|
||
|
|
P 1
|
||
|
|
1 0.372510 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.800000 1.000000
|
||
|
|
|
||
|
|
FLUORINE
|
||
|
|
S 3
|
||
|
|
1 368.37112 0.067040
|
||
|
|
2 55.061060 0.389249
|
||
|
|
3 11.747670 0.670788
|
||
|
|
S 2
|
||
|
|
1 15.15184 -0.080550
|
||
|
|
2 1.151370 0.587729
|
||
|
|
S 1
|
||
|
|
1 0.358110 1.000000
|
||
|
|
P 2
|
||
|
|
1 10.57707 0.126270
|
||
|
|
2 2.194980 0.477948
|
||
|
|
P 1
|
||
|
|
1 0.479370 1.000000
|
||
|
|
D 1
|
||
|
|
1 1.000000 1.000000
|
||
|
|
|
||
|
|
SILICON
|
||
|
|
S 3
|
||
|
|
1 910.6550 0.066082
|
||
|
|
2 137.3360 0.386229
|
||
|
|
3 29.76010 0.672380
|
||
|
|
S 3
|
||
|
|
1 36.67160 -0.104511
|
||
|
|
2 8.317290 0.107410
|
||
|
|
3 2.216450 0.951446
|
||
|
|
S 2
|
||
|
|
1 1.079130 -0.376108
|
||
|
|
2 0.302422 1.251650
|
||
|
|
S 1
|
||
|
|
1 0.093339 1.0
|
||
|
|
P 3
|
||
|
|
1 36.67160 0.113355
|
||
|
|
2 8.317290 0.457578
|
||
|
|
3 2.216450 0.607427
|
||
|
|
P 2
|
||
|
|
1 1.079130 0.067103
|
||
|
|
2 0.302422 0.956883
|
||
|
|
P 1
|
||
|
|
1 0.093339 1.0
|
||
|
|
D 1
|
||
|
|
1 0.4 1.0
|
||
|
|
|
||
|
|
PHOSPHORUS
|
||
|
|
S 3
|
||
|
|
1 1053.2658 0.065865
|
||
|
|
2 158.79044 0.384578
|
||
|
|
3 34.424407 0.673963
|
||
|
|
S 3
|
||
|
|
1 45.45038 -0.092655
|
||
|
|
2 3.899926 0.626513
|
||
|
|
3 1.488507 0.441039
|
||
|
|
S 2
|
||
|
|
1 2.300841 -0.180549
|
||
|
|
2 0.298959 0.680952
|
||
|
|
S 1
|
||
|
|
1 0.108854 1.000000
|
||
|
|
P 3
|
||
|
|
1 46.100019 0.105388
|
||
|
|
2 10.165057 0.459712
|
||
|
|
3 2.644794 0.613714
|
||
|
|
P 2
|
||
|
|
1 0.632686 0.235885
|
||
|
|
2 0.240219 0.554160
|
||
|
|
P 1
|
||
|
|
1 0.086447 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.250000 1.000000
|
||
|
|
|
||
|
|
SULFUR
|
||
|
|
S 3
|
||
|
|
1 1201.4584 0.065765
|
||
|
|
2 181.39212 0.383948
|
||
|
|
3 39.404795 0.674372
|
||
|
|
S 3
|
||
|
|
1 52.13903 -0.094232
|
||
|
|
2 4.528799 0.635468
|
||
|
|
3 1.754938 0.431506
|
||
|
|
S 2
|
||
|
|
1 2.840437 0.190042
|
||
|
|
2 0.381433 -0.685527
|
||
|
|
S 1
|
||
|
|
1 0.138786 1.000000
|
||
|
|
P 3
|
||
|
|
1 54.644071 0.103673
|
||
|
|
2 12.122902 0.458190
|
||
|
|
3 3.2065040 0.613400
|
||
|
|
P 2
|
||
|
|
1 0.863274 0.229436
|
||
|
|
2 0.108679 0.353700
|
||
|
|
P 1
|
||
|
|
1 0.318130 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.400000 1.000000
|
||
|
|
|
||
|
|
CHLORINE
|
||
|
|
S 3
|
||
|
|
1 1362.0220 0.065544
|
||
|
|
2 205.81110 0.382987
|
||
|
|
3 44.772167 0.675210
|
||
|
|
S 3
|
||
|
|
1 59.225732 -0.095620
|
||
|
|
2 5.213902 0.641426
|
||
|
|
3 2.047346 0.425153
|
||
|
|
S 2
|
||
|
|
1 3.419712 0.196401
|
||
|
|
2 0.470017 -0.692360
|
||
|
|
S 1
|
||
|
|
1 0.169958 1.000000
|
||
|
|
P 3
|
||
|
|
1 64.099958 0.101789
|
||
|
|
2 14.287139 0.456107
|
||
|
|
3 3.828135 0.614282
|
||
|
|
P 2
|
||
|
|
1 1.095126 0.235903
|
||
|
|
2 0.132176 0.346600
|
||
|
|
P 1
|
||
|
|
1 0.396004 1.000000
|
||
|
|
D 1
|
||
|
|
1 0.650000 1.000000
|
||
|
|
|
||
|
|
BROMINE
|
||
|
|
S 3
|
||
|
|
1 6103.2899 0.06241800
|
||
|
|
2 923.69743 0.37204100
|
||
|
|
3 202.52031 0.68587300
|
||
|
|
S 3
|
||
|
|
1 270.60150 -0.11214900
|
||
|
|
2 58.253570 0.09314500
|
||
|
|
3 18.469330 0.96167900
|
||
|
|
S 3
|
||
|
|
1 19.761420 -0.29387000
|
||
|
|
2 6.8217520 0.28026600
|
||
|
|
3 2.2916290 0.90203600
|
||
|
|
S 2
|
||
|
|
1 2.1312060 -0.65180300
|
||
|
|
2 0.4993540 1.33601200
|
||
|
|
S 1
|
||
|
|
1 0.1647640 1.0
|
||
|
|
P 3
|
||
|
|
1 270.60150 0.14775100
|
||
|
|
2 58.253570 0.60105600
|
||
|
|
3 18.469330 0.41287000
|
||
|
|
P 3
|
||
|
|
1 19.761420 0.02500700
|
||
|
|
2 6.8217520 0.48661000
|
||
|
|
3 2.2916290 0.58242300
|
||
|
|
P 2
|
||
|
|
1 2.1312060 0.02870800
|
||
|
|
2 0.4993540 0.98407000
|
||
|
|
P 1
|
||
|
|
1 0.1647640 1.0
|
||
|
|
D 3
|
||
|
|
1 33.965097 0.14966700
|
||
|
|
2 8.9008310 0.51174800
|
||
|
|
3 2.4284360 0.57591500
|
||
|
|
D 1
|
||
|
|
1 0.40 1.0
|
||
|
|
|
||
|
|
IODINE
|
||
|
|
S 3
|
||
|
|
1 14351.186 0.061003
|
||
|
|
2 2173.0741 0.366640
|
||
|
|
3 477.87205 0.691131
|
||
|
|
S 3
|
||
|
|
1 648.1887 -0.112851
|
||
|
|
2 140.3064 0.083228
|
||
|
|
3 45.69880 0.969752
|
||
|
|
S 3
|
||
|
|
1 56.69469 -0.273697
|
||
|
|
2 27.48875 0.046500
|
||
|
|
3 8.209096 1.091576
|
||
|
|
S 3
|
||
|
|
1 8.191679 -0.450828
|
||
|
|
2 3.244596 0.463209
|
||
|
|
3 1.300489 0.838636
|
||
|
|
S 2
|
||
|
|
1 1.451380 -0.665852
|
||
|
|
2 0.328103 1.328584
|
||
|
|
S 1
|
||
|
|
1 0.115076 1.00000
|
||
|
|
P 3
|
||
|
|
1 648.1887 0.154114
|
||
|
|
2 140.3064 0.619462
|
||
|
|
3 45.69880 0.383758
|
||
|
|
P 3
|
||
|
|
1 56.69469 -0.152322
|
||
|
|
2 27.48875 0.543769
|
||
|
|
3 8.209096 0.656168
|
||
|
|
P 3
|
||
|
|
1 8.191679 0.011870
|
||
|
|
2 3.244596 0.526525
|
||
|
|
3 1.300489 0.526608
|
||
|
|
P 2
|
||
|
|
1 1.451380 0.027541
|
||
|
|
2 .3281030 0.985137
|
||
|
|
P 1
|
||
|
|
1 0.115076 1.00000
|
||
|
|
D 3
|
||
|
|
1 128.09026 0.115864
|
||
|
|
2 35.982378 0.482049
|
||
|
|
3 11.551116 0.589445
|
||
|
|
D 3
|
||
|
|
1 6.146152 0.268182
|
||
|
|
2 2.220937 0.580061
|
||
|
|
3 0.809912 0.326226
|
||
|
|
D 1
|
||
|
|
1 0.40 1.0
|
||
|
|
$END
|