LCPQ/quack
4
1
Fork 0
mirror of https://github.com/pfloos/quack synced 2024-10-31 19:23:52 +01:00
Code Releases Activity
old
quack/basis/d-aug-cc-pvdz

322 lines
9.7 KiB
Plaintext
Raw Permalink Normal View History

clean up basis sets
2020-10-26 14:52:11 +01:00
!----------------------------------------------------------------------
! Basis Set Exchange
! Version 2.1.0+44.g1191679.dirty
! https://www.basissetexchange.org
!----------------------------------------------------------------------
! Basis set: d-aug-cc-pVDZ
! Description: VDZ2PD Valence Double Zeta + Polarization + Diffuse
! Role: orbital
! Version: 0 (Data from the original Basis Set Exchange)
!----------------------------------------------------------------------
$DATA
basis
2020-01-17 13:57:03 +01:00
HYDROGEN
clean up basis sets
2020-10-26 14:52:11 +01:00
S 4
1 13.0100000 0.0196850
2 1.9620000 0.1379770
3 0.4446000 0.4781480
4 0.1220000 0.5012400
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1220000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0297400 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.00725 1.000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.7270000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1410000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.02730 1.000000
basis
2020-01-17 13:57:03 +01:00
HELIUM
clean up basis sets
2020-10-26 14:52:11 +01:00
S 4
1 38.3600000 0.0238090
2 5.7700000 0.1548910
3 1.2400000 0.4699870
4 0.2976000 0.5130270
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2976000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0725500 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0177 1.000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.2750000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2473000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0480 1.000000
basis
2020-01-17 13:57:03 +01:00
BORON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 4570.0000000 0.0006960
2 685.9000000 0.0053530
3 156.5000000 0.0271340
4 44.4700000 0.1013800
5 14.4800000 0.2720550
6 5.1310000 0.4484030
7 1.8980000 0.2901230
8 0.3329000 0.0143220
9 0.1043000 -0.0034860
S 9
1 4570.0000000 -0.0001390
2 685.9000000 -0.0010970
3 156.5000000 -0.0054440
4 44.4700000 -0.0219160
5 14.4800000 -0.0597510
6 5.1310000 -0.1387320
7 1.8980000 -0.1314820
8 0.3329000 0.5395260
9 0.1043000 0.5807740
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1043000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0310500 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.00924 1.000000
P 4
1 6.0010000 0.0354810
2 1.2410000 0.1980720
3 0.3364000 0.5052300
4 0.0953800 0.4794990
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0953800 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0237800 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.00593 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.3430000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0904000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.02380 1.000000
basis
2020-01-17 13:57:03 +01:00
CARBON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 6665.0000000 0.0006920
2 1000.0000000 0.0053290
3 228.0000000 0.0270770
4 64.7100000 0.1017180
5 21.0600000 0.2747400
6 7.4950000 0.4485640
7 2.7970000 0.2850740
8 0.5215000 0.0152040
9 0.1596000 -0.0031910
S 9
1 6665.0000000 -0.0001460
2 1000.0000000 -0.0011540
3 228.0000000 -0.0057250
4 64.7100000 -0.0233120
5 21.0600000 -0.0639550
6 7.4950000 -0.1499810
7 2.7970000 -0.1272620
8 0.5215000 0.5445290
9 0.1596000 0.5804960
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1596000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0469000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0138 1.000000
P 4
1 9.4390000 0.0381090
2 2.0020000 0.2094800
3 0.5456000 0.5085570
4 0.1517000 0.4688420
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1517000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0404100 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0108 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.5500000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1510000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0415 1.000000
basis
2020-01-17 13:57:03 +01:00
NITROGEN
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 9046.0000000 0.0007000
2 1357.0000000 0.0053890
3 309.3000000 0.0274060
4 87.7300000 0.1032070
5 28.5600000 0.2787230
6 10.2100000 0.4485400
7 3.8380000 0.2782380
8 0.7466000 0.0154400
9 0.2248000 -0.0028640
S 9
1 9046.0000000 -0.0001530
2 1357.0000000 -0.0012080
3 309.3000000 -0.0059920
4 87.7300000 -0.0245440
5 28.5600000 -0.0674590
6 10.2100000 -0.1580780
7 3.8380000 -0.1218310
8 0.7466000 0.5490030
9 0.2248000 0.5788150
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2248000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0612400 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0167 1.000000
P 4
1 13.5500000 0.0399190
2 2.9170000 0.2171690
3 0.7973000 0.5103190
4 0.2185000 0.4622140
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2185000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0561100 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0144 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.8170000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2300000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0647 1.000000
basis
2020-01-17 13:57:03 +01:00
OXYGEN
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 11720.0000000 0.0007100
2 1759.0000000 0.0054700
3 400.8000000 0.0278370
4 113.7000000 0.1048000
5 37.0300000 0.2830620
6 13.2700000 0.4487190
7 5.0250000 0.2709520
8 1.0130000 0.0154580
9 0.3023000 -0.0025850
S 9
1 11720.0000000 -0.0001600
2 1759.0000000 -0.0012630
3 400.8000000 -0.0062670
4 113.7000000 -0.0257160
5 37.0300000 -0.0709240
6 13.2700000 -0.1654110
7 5.0250000 -0.1169550
8 1.0130000 0.5573680
9 0.3023000 0.5727590
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.3023000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0789600 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0206 1.000000
P 4
1 17.7000000 0.0430180
2 3.8540000 0.2289130
3 1.0460000 0.5087280
4 0.2753000 0.4605310
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.2753000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0685600 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0171 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.1850000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.3320000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0930 1.000000
basis
2020-01-17 13:57:03 +01:00
FLUORINE
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 14710.0000000 0.0007210
2 2207.0000000 0.0055530
3 502.8000000 0.0282670
4 142.6000000 0.1064440
5 46.4700000 0.2868140
6 16.7000000 0.4486410
7 6.3560000 0.2647610
8 1.3160000 0.0153330
9 0.3897000 -0.0023320
S 9
1 14710.0000000 -0.0001650
2 2207.0000000 -0.0013080
3 502.8000000 -0.0064950
4 142.6000000 -0.0266910
5 46.4700000 -0.0736900
6 16.7000000 -0.1707760
7 6.3560000 -0.1123270
8 1.3160000 0.5628140
9 0.3897000 0.5687780
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.3897000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0986300 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0250 1.000000
P 4
1 22.6700000 0.0448780
2 4.9770000 0.2357180
3 1.3470000 0.5085210
4 0.3471000 0.4581200
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.3471000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0850200 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0208 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 1.6400000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.4640000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1310 1.000000
basis
2020-01-17 13:57:03 +01:00
NEON
clean up basis sets
2020-10-26 14:52:11 +01:00
S 9
1 17880.0000000 0.0007380
2 2683.0000000 0.0056770
3 611.5000000 0.0288830
4 173.5000000 0.1085400
5 56.6400000 0.2909070
6 20.4200000 0.4483240
7 7.8100000 0.2580260
8 1.6530000 0.0150630
9 0.4869000 -0.0021000
S 9
1 17880.0000000 -0.0001720
2 2683.0000000 -0.0013570
3 611.5000000 -0.0067370
4 173.5000000 -0.0276630
5 56.6400000 -0.0762080
6 20.4200000 -0.1752270
7 7.8100000 -0.1070380
8 1.6530000 0.5670500
9 0.4869000 0.5652160
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.4869000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1230000 1.0000000
basis
2020-01-17 13:57:03 +01:00
S 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0311 1.000000
P 4
1 28.3900000 0.0460870
2 6.2700000 0.2401810
3 1.6950000 0.5087440
4 0.4317000 0.4556600
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.4317000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1064000 1.0000000
basis
2020-01-17 13:57:03 +01:00
P 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.0262 1.000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 2.2020000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.6310000 1.0000000
basis
2020-01-17 13:57:03 +01:00
D 1
clean up basis sets
2020-10-26 14:52:11 +01:00
1 0.1810 1.000000
$END
Copy Permalink