/usr/share/mpqc/basis/6-31PPg.kv is in libsc-data 2.3.1-16build1.
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basis:(
%Elements References
%-------- ----------
% H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56,
%Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A.
% Pople, J. Chem. Phys. 62, 2921 (1975).
%Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon,
% D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982)
%K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys.
% 109, 1223 (1998)
%**
% Note: He and Ne are unpublished basis sets taken from the Gaussian
% program
%Elements Reference
%-------- ----------
%H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294
% (1983).
%
%
% BASIS SET: (4s) -> [2s]
hydrogen: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
18.731137000 0.03349460
2.825393700 0.23472695
0.640121700 0.81375733
})
(type: [am = s]
{exp coef:0} = {
0.161277800 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse s)
(type: [am = s]
{exp coef:0} = {
0.03600000 1.00000000
})
]
%
% BASIS SET: (4s) -> [2s]
helium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
38.421634000 0.02376600
5.778030000 0.15467900
1.241774000 0.46963000
})
(type: [am = s]
{exp coef:0} = {
0.297964000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
lithium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
642.418920000 0.00214260
96.798515000 0.01620890
22.091121000 0.07731560
6.201070300 0.24578600
1.935117700 0.47018900
0.636735800 0.34547080
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.324918400 -0.03509170 0.00894150
0.632430600 -0.19123280 0.14100950
0.079053400 1.08398780 0.94536370
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.035962000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.00740000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
beryllium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
1264.585700000 0.00194480
189.936810000 0.01483510
43.159089000 0.07209060
12.098663000 0.23715420
3.806323200 0.46919870
1.272890300 0.35652020
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.196463100 -0.11264870 0.05598020
0.747813300 -0.22950640 0.26155060
0.219966300 1.18691670 0.79397230
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.082309900 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.02070000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
boron: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
2068.882300000 0.00186630
310.649570000 0.01425150
70.683033000 0.06955160
19.861080000 0.23257290
6.299304800 0.46707870
2.127027000 0.36343140
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
4.727971000 -0.13039380 0.07459760
1.190337700 -0.13078890 0.30784670
0.359411700 1.13094440 0.74345680
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.126751200 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.03150000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
carbon: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
3047.524900000 0.00183470
457.369510000 0.01403730
103.948690000 0.06884260
29.210155000 0.23218440
9.286663000 0.46794130
3.163927000 0.36231200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
7.868272400 -0.11933240 0.06899910
1.881288500 -0.16085420 0.31642400
0.544249300 1.14345640 0.74430830
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.168714400 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.04380000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
nitrogen: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
4173.511000000 0.00183480
627.457900000 0.01399500
142.902100000 0.06858700
40.234330000 0.23224100
12.820210000 0.46907000
4.390437000 0.36045500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
11.626358000 -0.11496100 0.06758000
2.716280000 -0.16911800 0.32390700
0.772218000 1.14585200 0.74089500
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.212031300 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.06390000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
oxygen: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
5484.671700000 0.00183110
825.234950000 0.01395010
188.046960000 0.06844510
52.964500000 0.23271430
16.897570000 0.47019300
5.799635300 0.35852090
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
15.539616000 -0.11077750 0.07087430
3.599933600 -0.14802630 0.33975280
1.013761800 1.13076700 0.72715860
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.270005800 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.08450000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
fluorine: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
7001.713090000 0.00181962
1051.366090000 0.01391608
239.285690000 0.06840532
67.397445300 0.23318576
21.519957300 0.47126744
7.403101300 0.35661855
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
20.847952800 -0.10850698 0.07162872
4.808308340 -0.14645166 0.34591210
1.344069860 1.12868858 0.72246996
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.358151393 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.10760000 1.00000000 1.00000000
})
]
%
% BASIS SET: (10s,4p) -> [3s,2p]
neon: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
8425.851530000 0.00188435
1268.519400000 0.01433690
289.621414000 0.07010962
81.859004000 0.23737327
26.251507900 0.47300713
9.094720510 0.34840124
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
26.532131000 -0.10711829 0.07190959
6.101755010 -0.14616382 0.34951337
1.696271530 1.12777350 0.71994051
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.445818700 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.13000000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
sodium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
9993.200000000 0.00193770
1499.890000000 0.01480700
341.951000000 0.07270600
94.679700000 0.25262900
29.734500000 0.49324200
10.006300000 0.31316900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
150.963000000 -0.00354210 0.00500170
35.587800000 -0.04395900 0.03551100
11.168300000 -0.10975210 0.14282500
3.902010000 0.18739800 0.33862000
1.381770000 0.64669900 0.45157900
0.466382000 0.30605800 0.27327100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.497966000 -0.24850300 -0.02302300
0.084353000 -0.13170400 0.95035900
0.066635000 1.23352000 0.05985800
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.025954400 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.00760000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
magnesium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
11722.800000000 0.00197780
1759.930000000 0.01511400
400.846000000 0.07391100
112.807000000 0.24919100
35.999700000 0.48792800
12.182800000 0.31966200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
189.180000000 -0.00323720 0.00492810
45.211900000 -0.04100800 0.03498900
14.356300000 -0.11260000 0.14072500
5.138860000 0.14863300 0.33364200
1.906520000 0.61649700 0.44494000
0.705887000 0.36482900 0.26925400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.929340000 -0.21229000 -0.02241900
0.269035000 -0.10798500 0.19227000
0.117379000 1.17584000 0.84618100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.042106100 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.01460000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
aluminum: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
13983.100000000 0.00194267
2098.750000000 0.01485990
477.705000000 0.07284940
134.360000000 0.24683000
42.870900000 0.48725800
14.518900000 0.32349600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
239.668000000 -0.00292619 0.00460285
57.441900000 -0.03740800 0.03319900
18.285900000 -0.11448700 0.13628200
6.599140000 0.11563500 0.33047600
2.490490000 0.61259500 0.44914600
0.944540000 0.39379900 0.26570400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.277900000 -0.22760600 -0.01751300
0.397590000 0.00144583 0.24453300
0.160095000 1.09279000 0.80493400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.055657700 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.03180000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
silicon: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
16115.900000000 0.00195948
2425.580000000 0.01492880
553.867000000 0.07284780
156.340000000 0.24613000
50.068300000 0.48591400
17.017800000 0.32500200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
292.718000000 -0.00278094 0.00443826
69.873100000 -0.03571460 0.03266790
22.336300000 -0.11498500 0.13472100
8.150390000 0.09356340 0.32867800
3.134580000 0.60301700 0.44964000
1.225430000 0.41895900 0.26137200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.727380000 -0.24463000 -0.01779510
0.572922000 0.00431572 0.25353900
0.222192000 1.09818000 0.80066900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.077836900 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.03310000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
phosphorus: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
19413.300000000 0.00185160
2909.420000000 0.01420620
661.364000000 0.06999950
185.759000000 0.24007900
59.194300000 0.48476200
20.031000000 0.33520000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
339.478000000 -0.00278217 0.00456462
81.010100000 -0.03604990 0.03369360
25.878000000 -0.11663100 0.13975500
9.452210000 0.09683280 0.33936200
3.665660000 0.61441800 0.45092100
1.467460000 0.40379800 0.23858600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.156230000 -0.25292300 -0.01776530
0.748997000 0.03285170 0.27405800
0.283145000 1.08125000 0.78542100
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.099831700 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.03480000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
sulfur: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
21917.100000000 0.00186900
3301.490000000 0.01423000
754.146000000 0.06969600
212.711000000 0.23848700
67.989600000 0.48330700
23.051500000 0.33807400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
423.735000000 -0.00237670 0.00406100
100.710000000 -0.03169300 0.03068100
32.159900000 -0.11331700 0.13045200
11.807900000 0.05609000 0.32720500
4.631100000 0.59225500 0.45285100
1.870250000 0.45500600 0.25604200
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
2.615840000 -0.25037400 -0.01451100
0.922167000 0.06695700 0.31026300
0.341287000 1.05451000 0.75448300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.117167000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.04050000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
chlorine: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
25180.100000000 0.00183300
3780.350000000 0.01403400
860.474000000 0.06909700
242.145000000 0.23745200
77.334900000 0.48303400
26.247000000 0.33985600
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
491.765000000 -0.00229740 0.00398940
116.984000000 -0.03071400 0.03031800
37.415300000 -0.11252800 0.12988000
13.783400000 0.04501600 0.32795100
5.452150000 0.58935300 0.45352700
2.225880000 0.46520600 0.25215400
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.186490000 -0.25183000 -0.01429900
1.144270000 0.06158900 0.32357200
0.420377000 1.06018000 0.74350700
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.142657000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.04830000 1.00000000 1.00000000
})
]
%
% BASIS SET: (16s,10p) -> [4s,3p]
argon: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
28348.300000000 0.00182526
4257.620000000 0.01396860
969.857000000 0.06870730
273.263000000 0.23620400
87.369500000 0.48221400
29.686700000 0.34204300
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
575.891000000 -0.00215972 0.00380665
136.816000000 -0.02907750 0.02923050
43.809800000 -0.11082700 0.12646700
16.209400000 0.02769990 0.32351000
6.460840000 0.57761300 0.45489600
2.651140000 0.48868800 0.25663000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
3.860280000 -0.25559200 -0.01591970
1.413730000 0.03780660 0.32464600
0.516646000 1.08056000 0.74399000
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.173888000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.06000000 1.00000000 1.00000000
})
]
%
% BASIS SET: (22s,16p) -> [5s,4p]
potassium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
31594.420000000 0.00182801
4744.330000000 0.01399403
1080.419000000 0.06887129
304.233800000 0.23697600
97.245860000 0.48290400
33.024950000 0.34047950
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
622.762500000 -0.00250298 0.00409464
147.883900000 -0.03315550 0.03145199
47.327350000 -0.12263870 0.13515580
17.514950000 0.05353643 0.33905000
6.922722000 0.61938600 0.46294550
2.768277000 0.43458780 0.22426380
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
11.848020000 0.01277689 -0.01221377
4.079211000 0.20987670 -0.00690054
1.763481000 -0.00309527 0.20074660
0.788927000 -0.55938840 0.42813320
0.350387000 -0.51347600 0.39701560
0.146344000 -0.06598035 0.11047180
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.716801000 -0.05237772 0.03164300
0.233741000 -0.27985030 -0.04046160
0.038675000 1.14154700 1.01202900
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.016521000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.00470000 1.00000000 1.00000000
})
]
%
% BASIS SET: (22s,16p) -> [5s,4p]
calcium: "6-31++G": [
(type: [am = s]
{exp coef:0} = {
35264.860000000 0.00181350
5295.503000000 0.01388493
1206.020000000 0.06836162
339.683900000 0.23561880
108.626400000 0.48206390
36.921030000 0.34298190
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
706.309600000 0.00244823 0.00402037
167.818700000 0.03241504 0.03100601
53.825580000 0.12262190 0.13372790
20.016380000 -0.04316965 0.33679830
7.970279000 -0.61269950 0.46312810
3.212059000 -0.44875400 0.22575320
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
14.195180000 0.01084500 -0.01289621
4.880828000 0.20883330 -0.01025198
2.160390000 0.03150338 0.19597810
0.987899000 -0.55265180 0.43579330
0.449517000 -0.54379970 0.39964520
0.187387000 -0.06669342 0.09713636
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
1.032271000 -0.04439720 -0.42986210
0.381171000 -0.32845630 0.00693583
0.065131000 1.16301000 0.97059330
})
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.026010000 1.00000000 1.00000000
})
% AUGMENTING FUNCTIONS: (Diffuse sp)
(type: [am = p am = s]
{exp coef:1 coef:0} = {
0.00710000 1.00000000 1.00000000
})
]
)
|