/usr/share/ergo/basis/RoosAugDZANO is in ergo 3.5-1.
This file is owned by root:root, with mode 0o644.
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 | ! Basis =Roos Augmented Double Zeta ANO
!Elements References
!-------- ----------
!H - Ne: P.O. Widmark, P.A. Malmqvist, B. Roos, Theor. Chim. Acta, 77,
! 291 (1990).
!Na - Ar: P.O. Widmark, B. J. Persson and B. Roos Theor. Chim. Acta, 79,
! 419 (1991).
!Sc - Zn: R. Pou-Amerigo, M. Merchan, I. Nebot-Gil, P.O. Widmark and B. Roos,
! Theor. Chim. Acta, 92, 149 (1995).
a 1
! HYDROGEN (8s,4p) -> [3s,2p]
! s functions
8 3 0
188.6144500 0.9639000000E-03 -0.1311900000E-02 0.2422400000E-02
28.27659600 0.7492000000E-02 -0.1034510000E-01 0.2033820000E-01
6.424830000 0.3759540000E-01 -0.5049530000E-01 0.8963940000E-01
1.815041000 0.1433950000 -0.2073855000 0.4422907000
0.5910630000 0.3486363000 -0.4350885000 0.5757144000
0.2121490000 0.4382974000 -0.2472970000E-01 -0.9802890000
0.7989100000E-01 0.1651066000 0.3225260000 -0.6721538000
0.2796200000E-01 0.2102290000E-01 0.7072754000 1.141768500
! p functions
4 2 0
2.305000000 0.1127902000 -0.2108688000
0.8067500000 0.4185075000 -0.5943796000
0.2823620000 0.4700077000 0.8968890000E-01
0.9882700000E-01 0.1826260000 0.8611634000
a 6
! CARBON (14s,9p,4d) -> [4s,3p,2d]
! s functions
14 4 0
50557.50100 0.5530000000E-04 -0.1200000000E-04 0.1190000000E-04 -0.1560000000E-04
7524.785600 0.4343000000E-03 -0.9400000000E-04 0.9270000000E-04 -0.1140000000E-03
1694.327600 0.2315900000E-02 -0.5028000000E-03 0.4989000000E-03 -0.6731000000E-03
472.8227900 0.9872900000E-02 -0.2147600000E-02 0.2118000000E-02 -0.2532300000E-02
151.7107500 0.3521950000E-01 -0.7794200000E-02 0.7778400000E-02 -0.1090030000E-01
53.91874600 0.1041938000 -0.2376340000E-01 0.2363280000E-01 -0.2778070000E-01
20.65931100 0.2412741000 -0.6002350000E-01 0.6163060000E-01 -0.9587130000E-01
8.383976000 0.3840174000 -0.1153985000 0.1189680000 -0.1247806000
3.577015000 0.3082371000 -0.1539009000 0.1880621000 -0.3932460000
1.547118000 0.6830550000E-01 -0.1459460000E-01 -0.5403040000E-01 0.6796004000
0.6130130000 0.7782000000E-03 0.3895849000 -0.9814137000 1.197869000
0.2460680000 0.9905000000E-03 0.5397291000 -0.1096758000 -1.897952000
0.9908700000E-01 -0.8930000000E-04 0.1884060000 0.8847356000 -0.4461400000E-02
0.3468000000E-01 0.4710000000E-04 0.2585750000E-01 0.2964983000 1.014214800
! p functions
9 3 0
83.33315500 0.1224100000E-02 -0.1144400000E-02 0.1466900000E-02
19.55761100 0.9438900000E-02 -0.8979600000E-02 0.1445530000E-01
6.080365000 0.4177440000E-01 -0.3784560000E-01 0.4663730000E-01
2.179317000 0.1318330000 -0.1292708000 0.2366537000
0.8651500000 0.2789119000 -0.3784022000 0.6088734000
0.3619440000 0.3668663000 -0.2692137000 -0.3917793000
0.1547400000 0.2790591000 0.2917542000 -0.8700229000
0.6542900000E-01 0.1380481000 0.5436698000 0.4200505000
0.2290000000E-01 0.3419500000E-01 0.2628308000 0.5799497000
! d functions
4 2 0
1.900000000 0.9873120000E-01 -0.1455013000
0.6650000000 0.4529661000 -0.5076809000
0.2327500000 0.4362457000 -0.1015630000
0.8146300000E-01 0.2719250000 0.9251922000
a 7
! NITROGEN (14s,9p,4d) -> [4s,3p,2d]
! s functions
14 4 0
74761.71500 0.5020000000E-04 -0.1120000000E-04 0.9700000000E-05 -0.1210000000E-04
11123.65400 0.3946000000E-03 -0.8780000000E-04 0.7650000000E-04 -0.9030000000E-04
2512.685700 0.2088500000E-02 -0.4667000000E-03 0.4048000000E-03 -0.5179000000E-03
703.7772900 0.8907900000E-02 -0.1993100000E-02 0.1739800000E-02 -0.2004600000E-02
225.4787900 0.3208840000E-01 -0.7303300000E-02 0.6345600000E-02 -0.8360000000E-02
79.61581000 0.9744740000E-01 -0.2282590000E-01 0.2014050000E-01 -0.2274400000E-01
30.23728300 0.2317895000 -0.5922070000E-01 0.5240310000E-01 -0.7448660000E-01
12.26362200 0.3776911000 -0.1156121000 0.1066517000 -0.1108600000
5.265086000 0.3187917000 -0.1565083000 0.1583388000 -0.2983389000
2.333471000 0.8237820000E-01 -0.2310580000E-01 -0.5005100000E-02 0.3212822000
0.9018560000 0.2790500000E-02 0.3756476000 -0.8418720000 1.171029800
0.3583360000 0.2465000000E-03 0.5457653000 -0.1590563000 -0.8649562000
0.1410930000 -0.2890000000E-04 0.2103543000 0.5912026000 -1.223793000
0.4938300000E-01 0.9700000000E-05 0.1278950000E-01 0.5766053000 1.444580500
! p functions
9 3 0
126.6665700 0.1142300000E-02 -0.9565000000E-03 0.1420100000E-02
29.83738900 0.8959100000E-02 -0.7576300000E-02 0.1254390000E-01
9.394038000 0.4053750000E-01 -0.3369470000E-01 0.5099130000E-01
3.405104000 0.1294901000 -0.1133437000 0.2057118000
1.350000000 0.2767808000 -0.3055498000 0.5452041000
0.5576960000 0.3688889000 -0.2733953000 -0.1522542000
0.2324490000 0.2934619000 0.2019252000 -0.8377166000
0.9426400000E-01 0.1284683000 0.4925344000 0.4965950000E-01
0.3299200000E-01 0.3905860000E-01 0.4098012000 0.7459441000
! d functions
4 2 0
2.750000000 0.1205306800 -0.1733321000
0.9625000000 0.5076068500 -0.4739903000
0.3368750000 0.4453955600 0.3678810000E-01
0.1179060000 0.1587691700 0.8931612600
a 8
! OXYGEN (14s,9p,4d) -> [4s,3p,2d]
! s functions
14 4 0
105374.9500 0.4590000000E-04 -0.1050000000E-04 0.9000000000E-05 -0.1090000000E-04
15679.24000 0.3607000000E-03 -0.8250000000E-04 0.7050000000E-04 -0.8220000000E-04
3534.544700 0.1919800000E-02 -0.4412000000E-03 0.3757000000E-03 -0.4675000000E-03
987.3651600 0.8206700000E-02 -0.1886400000E-02 0.1614600000E-02 -0.1846500000E-02
315.9787500 0.2972570000E-01 -0.6954000000E-02 0.5934000000E-02 -0.7558500000E-02
111.6542800 0.9045580000E-01 -0.2172080000E-01 0.1878660000E-01 -0.2108680000E-01
42.69945100 0.2174054000 -0.5685130000E-01 0.4946830000E-01 -0.6675110000E-01
17.39559600 0.3687657000 -0.1139635000 0.1030399000 -0.1093673000
7.438309000 0.3372798000 -0.1620201000 0.1620586000 -0.2731431000
3.222862000 0.9675050000E-01 -0.3338000000E-01 0.9367000000E-03 0.2097137000
1.253877000 0.2567400000E-02 0.3655068000 -0.8224251000 1.203480700
0.4951550000 0.1374600000E-02 0.5520031000 -0.1017902000 -0.6774694000
0.1916650000 -0.1410000000E-03 0.2236393000 0.4253939000 -1.429884000
0.6708300000E-01 0.6830000000E-04 0.6574500000E-02 0.6877028000 1.489106800
! p functions
9 3 0
200.0000000 0.8933000000E-03 -0.8384000000E-03 0.1261800000E-02
46.53336700 0.7369000000E-02 -0.6849100000E-02 0.1116280000E-01
14.62180900 0.3493920000E-01 -0.3285050000E-01 0.5183160000E-01
5.313064000 0.1152985000 -0.1100060000 0.1978845000
2.102525000 0.2583231000 -0.3135263000 0.5707652000
0.8502230000 0.3696231000 -0.3196011000 -0.1789291000
0.3375970000 0.3238789000 0.2217243000 -0.8982077000
0.1288920000 0.1467989000 0.5622616000 0.2666643000
0.4511200000E-01 0.3361270000E-01 0.3013251000 0.6258994000
! d functions
4 2 0
3.750000000 0.1284934000 -0.2182055000
1.312500000 0.5211884000 -0.4817695000
0.4593750000 0.4345784000 0.1357595000
0.1607810000 0.1457409000 0.8297734000
a 25
! MANGANESE (21s,15p,10d,6f) -> [6s,5p,4d,2f]
! s functions
21 6 0
3960805.000 0.8700000000E-05 -0.2600000000E-05 0.1000000000E-05 -0.2000000000E-06 0.4000000000E-06 -0.7000000000E-06
593115.5000 0.6800000000E-04 -0.2050000000E-04 0.7500000000E-05 -0.1800000000E-05 0.2800000000E-05 -0.5800000000E-05
134976.8000 0.3574000000E-03 -0.1078000000E-03 0.3960000000E-04 -0.9400000000E-05 0.1420000000E-04 -0.2880000000E-04
38230.67000 0.1507100000E-02 -0.4553000000E-03 0.1675000000E-03 -0.3980000000E-04 0.6220000000E-04 -0.1299000000E-03
12471.54000 0.5457600000E-02 -0.1655200000E-02 0.6084000000E-03 -0.1445000000E-03 0.2166000000E-03 -0.4351000000E-03
4501.743000 0.1749970000E-01 -0.5357600000E-02 0.1974400000E-02 -0.4699000000E-03 0.7407000000E-03 -0.1559000000E-02
1755.212000 0.4993510000E-01 -0.1565660000E-01 0.5775300000E-02 -0.1371200000E-02 0.2033700000E-02 -0.4042100000E-02
727.3039000 0.1238807000 -0.4095100000E-01 0.1523350000E-01 -0.3632200000E-02 0.5803300000E-02 -0.1236980000E-01
316.3678000 0.2504969000 -0.9287230000E-01 0.3492020000E-01 -0.8304900000E-02 0.1207350000E-01 -0.2356150000E-01
143.0098000 0.3589592000 -0.1684245000 0.6548770000E-01 -0.1572940000E-01 0.2604550000E-01 -0.5741360000E-01
66.21805000 0.2759017000 -0.1891878000 0.7702400000E-01 -0.1842520000E-01 0.2385160000E-01 -0.4110840000E-01
29.91896000 0.6596040000E-01 0.4616510000E-01 -0.1954550000E-01 0.4367300000E-02 0.4852900000E-02 -0.3230330000E-01
14.30318000 -0.1237200000E-02 0.5147184000 -0.3005826000 0.7696050000E-01 -0.1473013000 0.3776811000
6.839451000 0.1956300000E-02 0.5041849000 -0.4562535000 0.1210388000 -0.1459495000 0.2609431000
3.012374000 -0.9071000000E-03 0.9186060000E-01 0.1202727000 -0.3966160000E-01 -0.3547160000E-01 -0.5012000000E-02
1.418808000 0.3975000000E-03 -0.2587000000E-02 0.7281293000 -0.2631384000 0.7785170000 -2.432652000
0.6236240000 -0.1593000000E-03 0.2308000000E-02 0.4032453000 -0.2629456000 -0.8070840000E-01 2.704484700
0.1340980000 0.6830000000E-04 -0.5992000000E-03 0.1779610000E-01 0.4329907000 -2.046530000 -0.1886359000
0.6554800000E-01 -0.6470000000E-04 0.5684000000E-03 -0.1018190000E-01 0.5464339000 1.230539600 -1.984475000
0.2958400000E-01 0.3130000000E-04 -0.2737000000E-03 0.4003700000E-02 0.1906748000 0.5446708000 1.810692300
0.1183400000E-01 -0.7900000000E-05 0.6890000000E-04 -0.9240000000E-03 -0.2215000000E-03 0.8868420000E-01 -0.1521510000
! p functions
15 5 0
7048.271000 0.1784000000E-03 -0.6390000000E-04 0.1760000000E-04 -0.3520000000E-04 0.3830000000E-04
1669.678000 0.1566800000E-02 -0.5610000000E-03 0.1560000000E-03 -0.3059000000E-03 0.3235000000E-03
541.8571000 0.8715400000E-02 -0.3146500000E-02 0.8697000000E-03 -0.1736100000E-02 0.1886200000E-02
206.4295000 0.3571610000E-01 -0.1303980000E-01 0.3632800000E-02 -0.7122100000E-02 0.7529700000E-02
86.89334000 0.1112153000 -0.4192160000E-01 0.1162420000E-01 -0.2325950000E-01 0.2535640000E-01
39.06309000 0.2516051000 -0.9857340000E-01 0.2770210000E-01 -0.5418060000E-01 0.5694880000E-01
18.24725000 0.3812308000 -0.1596252000 0.4470710000E-01 -0.9199500000E-01 0.1035302000
8.741289000 0.3102902000 -0.1150729000 0.3304800000E-01 -0.6717710000E-01 0.7872650000E-01
4.119332000 0.8812070000E-01 0.1770515000 -0.6260660000E-01 0.1377723000 -0.1922694000
1.914804000 0.3599000000E-02 0.4773779000 -0.1610873000 0.4688822000 -0.6913723000
0.8578930000 0.1452100000E-02 0.4126450000 -0.1769052000 0.1020817000 0.6148777000
0.3549500000 -0.3342000000E-03 0.9948660000E-01 0.1209127000 -1.045961000 0.9207736000
0.1419800000 0.2060000000E-03 -0.1597800000E-02 0.6442919000 -0.6945110000E-01 -1.515377000
0.5679200000E-01 -0.9730000000E-04 0.2678300000E-02 0.3582730000 0.6881997000 0.3682492000
0.2271700000E-01 0.3030000000E-04 -0.7155000000E-03 0.1972490000E-01 0.1821433000 0.7016079000
! d functions
10 4 0
199.8357000 0.8689000000E-03 -0.6141000000E-03 0.1245300000E-02 -0.1443500000E-02
59.72176000 0.7405500000E-02 -0.5172300000E-02 0.1084020000E-01 -0.1243060000E-01
22.74772000 0.3343540000E-01 -0.2375470000E-01 0.4918380000E-01 -0.5807330000E-01
9.565003000 0.1022231000 -0.7263280000E-01 0.1600817000 -0.1953527000
4.285499000 0.2176382000 -0.1584041000 0.3201419000 -0.3745566000
1.950975000 0.3138865000 -0.2022489000 0.2665074000 0.4875240000E-01
0.8727960000 0.3226514000 -0.1223759000 -0.2815251000 0.7802224000
0.3756210000 0.2489774000 0.1954530000 -0.5757098000 -0.1124107000
0.1480090000 0.1155548000 0.3978832000 -0.7034260000E-01 -1.104248000
0.5920400000E-01 0.3978050000E-01 0.5143697000 0.6737332000 0.9709894000
! f functions
6 2 0
9.541300000 0.3498520000E-01 -0.8024420000E-01
3.781800000 0.1597661000 -0.3483093000
1.499000000 0.3964869000 -0.4783902000
0.5941000000 0.4551561000 0.2256018000
0.2355000000 0.2397760000 0.5299708000
0.9330000000E-01 0.5663870000E-01 0.1921441000
|