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  • Committer: Package Import Robot
  • Author(s): Michael Banck, Daniel Leidert, Andreas Tille, Michael Banck
  • Date: 2013-07-04 12:14:55 UTC
  • mfrom: (1.1.2)
  • Revision ID: package-import@ubuntu.com-20130704121455-5tvsx2qabor3nrui
Tags: 6.3-1
* New upstream release.
* Fixes anisotropic properties (Closes: #696361).
* New features include:
  + Multi-reference coupled cluster (MRCC) approaches
  + Hybrid DFT calculations with short-range HF 
  + New density-functionals including Minnesota (M08, M11) and HSE hybrid
    functionals
  + X-ray absorption spectroscopy (XAS) with TDDFT
  + Analytical gradients for the COSMO solvation model
  + Transition densities from TDDFT 
  + DFT+U and Electron-Transfer (ET) methods for plane wave calculations
  + Exploitation of space group symmetry in plane wave geometry optimizations
  + Local density of states (LDOS) collective variable added to Metadynamics
  + Various new XC functionals added for plane wave calculations, including
    hybrid and range-corrected ones
  + Electric field gradients with relativistic corrections 
  + Nudged Elastic Band optimization method
  + Updated basis sets and ECPs 

[ Daniel Leidert ]
* debian/watch: Fixed.

[ Andreas Tille ]
* debian/upstream: References

[ Michael Banck ]
* debian/upstream (Name): New field.
* debian/patches/02_makefile_flags.patch: Refreshed.
* debian/patches/06_statfs_kfreebsd.patch: Likewise.
* debian/patches/07_ga_target_force_linux.patch: Likewise.
* debian/patches/05_avoid_inline_assembler.patch: Removed, no longer needed.
* debian/patches/09_backported_6.1.1_fixes.patch: Likewise.
* debian/control (Build-Depends): Added gfortran-4.7 and gcc-4.7.
* debian/patches/10_force_gcc-4.7.patch: New patch, explicitly sets
  gfortran-4.7 and gcc-4.7, fixes test suite hang with gcc-4.8 (Closes:
  #701328, #713262).
* debian/testsuite: Added tests for COSMO analytical gradients and MRCC.
* debian/rules (MRCC_METHODS): New variable, required to enable MRCC methods.

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Lines of Context:
1
 
#  Def2-SV(P)  EMSL  Basis Set Exchange Library  4/15/11 10:03 AM
 
1
#  Def2-SVP  EMSL  Basis Set Exchange Library  3/15/13 10:19 AM
2
2
# Elements                             References
3
3
# --------                             ----------
4
4
# H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence
7
7
 
8
8
 
9
9
 
10
 
basis "H_Def2-SV(P)" SPHERICAL
 
10
basis "H_Def2-SVP" SPHERICAL
11
11
H    S
12
12
     13.0107010              0.19682158E-01   
13
13
      1.9622572              0.13796524       
14
14
      0.44453796             0.47831935       
15
15
H    S
16
16
      0.12194962             1.0000000        
 
17
H    P
 
18
      0.8000000              1.0000000        
17
19
end
18
 
basis "He_Def2-SV(P)" SPHERICAL
 
20
basis "He_Def2-SVP" SPHERICAL
19
21
He    S
20
22
     38.354936737            0.23814288905E-01      
21
23
      5.7689081479           0.15490906777    
25
27
He    P
26
28
      1.0000000              1.0000000        
27
29
end
28
 
basis "Li_Def2-SV(P)" SPHERICAL
 
30
basis "Li_Def2-SVP" SPHERICAL
29
31
Li    S
30
32
    266.27785516             0.64920150325E-02      
31
33
     40.069783447            0.47747863215E-01      
42
44
Li    P
43
45
      0.0820000              1.0000000        
44
46
end
45
 
basis "Be_Def2-SV(P)" SPHERICAL
 
47
basis "Be_Def2-SVP" SPHERICAL
46
48
Be    S
47
49
    515.18616125             0.55615307983E-02      
48
50
     77.511037595            0.41190068062E-01      
60
62
Be    P
61
63
      0.60515465890E-01            1.0000000        
62
64
end
63
 
basis "B_Def2-SV(P)" SPHERICAL
 
65
basis "B_Def2-SVP" SPHERICAL
64
66
B    S
65
67
    839.31830086            -0.55929201074E-02      
66
68
    126.26464843            -0.41565520771E-01      
80
82
B    D
81
83
      0.5000000              1.0000000        
82
84
end
83
 
basis "C_Def2-SV(P)" SPHERICAL
 
85
basis "C_Def2-SVP" SPHERICAL
84
86
C    S
85
87
   1238.4016938              0.54568832082E-02      
86
88
    186.29004992             0.40638409211E-01      
100
102
C    D
101
103
      0.8000000              1.0000000        
102
104
end
103
 
basis "N_Def2-SV(P)" SPHERICAL
 
105
basis "N_Def2-SVP" SPHERICAL
104
106
N    S
105
107
   1712.8415853             -0.53934125305E-02      
106
108
    257.64812677            -0.40221581118E-01      
120
122
N    D
121
123
      1.0000000              1.0000000        
122
124
end
123
 
basis "O_Def2-SV(P)" SPHERICAL
 
125
basis "O_Def2-SVP" SPHERICAL
124
126
O    S
125
127
   2266.1767785             -0.53431809926E-02      
126
128
    340.87010191            -0.39890039230E-01      
140
142
O    D
141
143
      1.2000000              1.0000000        
142
144
end
143
 
basis "F_Def2-SV(P)" SPHERICAL
 
145
basis "F_Def2-SVP" SPHERICAL
144
146
F    S
145
147
   2894.8325990             -0.53408255515E-02      
146
148
    435.41939120            -0.39904258866E-01      
160
162
F    D
161
163
      1.4000000              1.0000000        
162
164
end
163
 
basis "Ne_Def2-SV(P)" SPHERICAL
 
165
basis "Ne_Def2-SVP" SPHERICAL
164
166
Ne    S
165
167
   3598.9736625             -0.53259297003E-02      
166
168
    541.32073112            -0.39817417969E-01      
180
182
Ne    D
181
183
      1.8880000              1.0000000        
182
184
end
183
 
basis "Na_Def2-SV(P)" SPHERICAL
 
185
basis "Na_Def2-SVP" SPHERICAL
184
186
Na    S
185
187
   4098.2003908             -0.58535911879E-02      
186
188
    616.49374031            -0.43647161872E-01      
206
208
Na    D
207
209
      0.1310000              1.0000000        
208
210
end
209
 
basis "Mg_Def2-SV(P)" SPHERICAL
 
211
basis "Mg_Def2-SVP" SPHERICAL
210
212
Mg    S
211
213
   4953.8339196             -0.57778967498E-02      
212
214
    745.18044154            -0.43124761082E-01      
234
236
Mg    D
235
237
      0.1010000              1.0000000        
236
238
end
237
 
basis "Al_Def2-SV(P)" SPHERICAL
 
239
basis "Al_Def2-SVP" SPHERICAL
238
240
Al    S
239
241
   5887.5727030              0.13483347987E-02      
240
242
    885.61225996             0.10071576809E-01      
262
264
Al    D
263
265
      0.3000000              1.0000000        
264
266
end
265
 
basis "Si_Def2-SV(P)" SPHERICAL
 
267
basis "Si_Def2-SVP" SPHERICAL
266
268
Si    S
267
269
   6903.7118686              0.13373962995E-02      
268
270
   1038.4346419              0.99966546241E-02      
290
292
Si    D
291
293
      0.3500000              1.0000000        
292
294
end
293
 
basis "P_Def2-SV(P)" SPHERICAL
 
295
basis "P_Def2-SVP" SPHERICAL
294
296
P    S
295
297
   8002.4795106              0.57503489302E-02      
296
298
   1203.6813590              0.43007628959E-01      
318
320
P    D
319
321
      0.4500000              1.0000000        
320
322
end
321
 
basis "S_Def2-SV(P)" SPHERICAL
 
323
basis "S_Def2-SVP" SPHERICAL
322
324
S    S
323
325
   9184.9303010             -0.22294387756E-02      
324
326
   1381.5105503             -0.16683029937E-01      
346
348
S    D
347
349
      0.5500000              1.0000000        
348
350
end
349
 
basis "Cl_Def2-SV(P)" SPHERICAL
 
351
basis "Cl_Def2-SVP" SPHERICAL
350
352
Cl    S
351
353
  10449.8275660              0.19708362484E-02      
352
354
   1571.7365221              0.14754727977E-01      
374
376
Cl    D
375
377
      0.6500000              1.0000000        
376
378
end
377
 
basis "Ar_Def2-SV(P)" SPHERICAL
 
379
basis "Ar_Def2-SVP" SPHERICAL
378
380
Ar    S
379
381
  11797.1197650              0.20214479973E-02      
380
382
   1774.3522753              0.15139852688E-01      
402
404
Ar    D
403
405
      0.6960000              1.0000000        
404
406
end
405
 
basis "K_Def2-SV(P)" SPHERICAL
 
407
basis "K_Def2-SVP" SPHERICAL
406
408
K    S
407
409
  31478.7467640              0.39838653994E-02      
408
410
   4726.8876066              0.30501759762E-01      
439
441
K    D
440
442
      0.0980000              1.0000000        
441
443
end
442
 
basis "Ca_Def2-SV(P)" SPHERICAL
 
444
basis "Ca_Def2-SVP" SPHERICAL
443
445
Ca    S
444
446
  35138.7139290              0.39482520740E-02      
445
447
   5276.4111348              0.30234243552E-01      
478
480
Ca    D
479
481
      0.70528614919E-01            1.0000000        
480
482
end
481
 
basis "Sc_Def2-SV(P)" SPHERICAL
 
483
basis "Sc_Def2-SVP" SPHERICAL
482
484
Sc    S
483
485
  38956.0818040              0.39293205858E-02      
484
486
   5849.5733637              0.30093221229E-01      
517
519
      0.54016355610          0.48594185717    
518
520
Sc    D
519
521
      0.16211214518          1.0000000        
 
522
Sc    F
 
523
      0.3450000              1.0000000        
520
524
end
521
 
basis "Ti_Def2-SV(P)" SPHERICAL
 
525
basis "Ti_Def2-SVP" SPHERICAL
522
526
Ti    S
523
527
  42961.5121850              0.39127635355E-02      
524
528
   6450.9759169              0.29969820489E-01      
557
561
      0.69027361954          0.48647124166    
558
562
Ti    D
559
563
      0.21088738554          1.0000000        
 
564
Ti    F
 
565
      0.5620000              1.0000000        
560
566
end
561
 
basis "V_Def2-SV(P)" SPHERICAL
 
567
basis "V_Def2-SVP" SPHERICAL
562
568
V    S
563
569
  47160.3760600              0.14498688908E-02      
564
570
   7081.4110871              0.11106435251E-01      
597
603
      0.82480925277          0.48488354148    
598
604
V    D
599
605
      0.25257904742          1.0000000        
 
606
V    F
 
607
      0.8310000              1.0000000        
600
608
end
601
 
basis "Cr_Def2-SV(P)" SPHERICAL
 
609
basis "Cr_Def2-SVP" SPHERICAL
602
610
Cr    S
603
611
  51528.0863490              0.14405823106E-02      
604
612
   7737.2103487              0.11036202287E-01      
637
645
      0.78244754808          0.47071118077    
638
646
Cr    D
639
647
      0.21995774311          1.0000000        
 
648
Cr    F
 
649
      1.1470000              1.0000000        
640
650
end
641
 
basis "Mn_Def2-SV(P)" SPHERICAL
 
651
basis "Mn_Def2-SVP" SPHERICAL
642
652
Mn    S
643
653
  56137.0090370              0.14321304702E-02      
644
654
   8429.2063943              0.10972509162E-01      
677
687
      1.1026472189           0.48152670661    
678
688
Mn    D
679
689
      0.33743205934          1.0000000        
 
690
Mn    F
 
691
      1.3260000              1.0000000        
680
692
end
681
 
basis "Fe_Def2-SV(P)" SPHERICAL
 
693
basis "Fe_Def2-SVP" SPHERICAL
682
694
Fe    S
683
695
  60923.6406430              0.14302254466E-02      
684
696
   9147.8893982              0.10958790038E-01      
717
729
      1.2129967888           0.47745100883    
718
730
Fe    D
719
731
      0.36524393170          1.0000000        
 
732
Fe    F
 
733
      1.5980000              1.0000000        
720
734
end
721
 
basis "Co_Def2-SV(P)" SPHERICAL
 
735
basis "Co_Def2-SVP" SPHERICAL
722
736
Co    S
723
737
  65902.2082570              0.14284614936E-02      
724
738
   9895.3896027              0.10946072783E-01      
757
771
      1.3413193804           0.47549837676    
758
772
Co    D
759
773
      0.40015009743          1.0000000        
 
774
Co    F
 
775
      1.9030000              1.0000000        
760
776
end
761
 
basis "Ni_Def2-SV(P)" SPHERICAL
 
777
basis "Ni_Def2-SVP" SPHERICAL
762
778
Ni    S
763
779
  71074.8032110              0.14260386729E-02      
764
780
  10672.0209410              0.10928236994E-01      
797
813
      1.4771565078           0.47365096014    
798
814
Ni    D
799
815
      0.43735921792          1.0000000        
 
816
Ni    F
 
817
      2.1740000              1.0000000        
800
818
end
801
 
basis "Cu_Def2-SV(P)" SPHERICAL
 
819
basis "Cu_Def2-SVP" SPHERICAL
802
820
Cu    S
803
821
  76381.3480560              0.14336079896E-02      
804
822
  11468.7774990              0.10986749865E-01      
837
855
      1.4132925109           0.46147880178    
838
856
Cu    D
839
857
      0.38878001452          1.0000000        
 
858
Cu    F
 
859
      2.2330000              1.0000000        
840
860
end
841
 
basis "Zn_Def2-SV(P)" SPHERICAL
 
861
basis "Zn_Def2-SVP" SPHERICAL
842
862
Zn    S
843
863
  82000.7116290              0.14210764000E-02      
844
864
  12312.4717770              0.10891499487E-01      
877
897
      1.7737904917           0.468989591719   
878
898
Zn    D
879
899
      0.51975583665          1.0000000        
 
900
Zn    F
 
901
      2.6140000              1.0000000        
880
902
end
881
 
basis "Ga_Def2-SV(P)" SPHERICAL
 
903
basis "Ga_Def2-SVP" SPHERICAL
882
904
Ga    S
883
905
  87842.1262960              0.14271588798E-02      
884
906
  13189.4964020              0.10938894097E-01      
922
944
Ga    D
923
945
      0.2070000              1.0000000        
924
946
end
925
 
basis "Ge_Def2-SV(P)" SPHERICAL
 
947
basis "Ge_Def2-SVP" SPHERICAL
926
948
Ge    S
927
949
  93889.8366420              0.14233976060E-02      
928
950
  14097.4975280              0.10910795654E-01      
966
988
Ge    D
967
989
      0.2460000              1.0000000        
968
990
end
969
 
basis "As_Def2-SV(P)" SPHERICAL
 
991
basis "As_Def2-SVP" SPHERICAL
970
992
As    S
971
993
 100146.5255400              0.14258349617E-02      
972
994
  15036.8617110              0.10930176963E-01      
1010
1032
As    D
1011
1033
      0.2930000              1.0000000        
1012
1034
end
1013
 
basis "Se_Def2-SV(P)" SPHERICAL
 
1035
basis "Se_Def2-SVP" SPHERICAL
1014
1036
Se    S
1015
1037
 106612.2002700              0.14274889113E-02      
1016
1038
  16007.6047010              0.10943525114E-01      
1054
1076
Se    D
1055
1077
      0.3380000              1.0000000        
1056
1078
end
1057
 
basis "Br_Def2-SV(P)" SPHERICAL
 
1079
basis "Br_Def2-SVP" SPHERICAL
1058
1080
Br    S
1059
1081
 113286.3877600              0.14283037779E-02      
1060
1082
  17009.6263030              0.10950417496E-01      
1098
1120
Br    D
1099
1121
      0.3890000              1.0000000        
1100
1122
end
1101
 
basis "Kr_Def2-SV(P)" SPHERICAL
 
1123
basis "Kr_Def2-SVP" SPHERICAL
1102
1124
Kr    S
1103
1125
 120165.6487500              0.14294234496E-02      
1104
1126
  18042.5001690              0.10959597020E-01      
1142
1164
Kr    D
1143
1165
      0.4430000              1.0000000        
1144
1166
end
1145
 
basis "Rb_Def2-SV(P)" SPHERICAL
 
1167
basis "Rb_Def2-SVP" SPHERICAL
1146
1168
Rb    S
1147
1169
      4.6687885071           0.29008526793    
1148
1170
      2.9442428420          -0.67740090428    
1169
1191
Rb    D
1170
1192
      0.27432280711E-01            1.0000000        
1171
1193
end
1172
 
basis "Sr_Def2-SV(P)" SPHERICAL
 
1194
basis "Sr_Def2-SVP" SPHERICAL
1173
1195
Sr    S
1174
1196
      5.9276428767           0.19698765364    
1175
1197
      3.0691274814          -0.64852205985    
1197
1219
Sr    D
1198
1220
      0.36655000000E-01            1.0000000        
1199
1221
end
1200
 
basis "Y_Def2-SV(P)" SPHERICAL
 
1222
basis "Y_Def2-SVP" SPHERICAL
1201
1223
Y    S
1202
1224
      5.1329580000          -1.3864845457     
1203
1225
      4.2401920000           1.9459581166     
1226
1248
      0.17470950748          0.43861485518224 
1227
1249
Y    D
1228
1250
      0.61978796638E-01            1.0000000        
 
1251
Y    F
 
1252
      0.2651500              1.0000000        
1229
1253
end
1230
 
basis "Zr_Def2-SV(P)" SPHERICAL
 
1254
basis "Zr_Def2-SVP" SPHERICAL
1231
1255
Zr    S
1232
1256
      5.8737890000           0.54255558714    
1233
1257
      4.2872700000          -0.95241333244    
1256
1280
      0.22674948677          0.42757027999    
1257
1281
Zr    D
1258
1282
      0.83011031631E-01            1.0000000        
 
1283
Zr    F
 
1284
      0.3926100              1.0000000        
1259
1285
end
1260
 
basis "Nb_Def2-SV(P)" SPHERICAL
 
1286
basis "Nb_Def2-SVP" SPHERICAL
1261
1287
Nb    S
1262
1288
      6.5663010000          -0.94917907866    
1263
1289
      4.5864380000           1.5736372883     
1286
1312
      0.27140946867          0.4179975484761  
1287
1313
Nb    D
1288
1314
      0.10054426592          1.0000000        
 
1315
Nb    F
 
1316
      0.5227000              1.0000000        
1289
1317
end
1290
 
basis "Mo_Def2-SV(P)" SPHERICAL
 
1318
basis "Mo_Def2-SVP" SPHERICAL
1291
1319
Mo    S
1292
1320
      7.2033800000          -0.89310617237    
1293
1321
      5.0522950000           1.6074095756     
1316
1344
      0.31530878939          0.41123927009    
1317
1345
Mo    D
1318
1346
      0.11754374390          1.0000000        
 
1347
Mo    F
 
1348
      0.6554500              1.0000000        
1319
1349
end
1320
 
basis "Tc_Def2-SV(P)" SPHERICAL
 
1350
basis "Tc_Def2-SVP" SPHERICAL
1321
1351
Tc    S
1322
1352
      7.4344020000          -1.1436289973     
1323
1353
      5.5513270000           1.8752000559     
1346
1376
      0.36427094833          0.40796933085    
1347
1377
Tc    D
1348
1378
      0.13678402297          1.0000000        
 
1379
Tc    F
 
1380
      0.7908500              1.0000000        
1349
1381
end
1350
 
basis "Ru_Def2-SV(P)" SPHERICAL
 
1382
basis "Ru_Def2-SVP" SPHERICAL
1351
1383
Ru    S
1352
1384
      7.9365700000          -1.1772083350     
1353
1385
      5.9842450000           1.6197059592     
1376
1408
      0.40379445583          0.40371732508    
1377
1409
Ru    D
1378
1410
      0.14978618173          1.0000000        
 
1411
Ru    F
 
1412
      0.9431400              1.0000000        
1379
1413
end
1380
 
basis "Rh_Def2-SV(P)" SPHERICAL
 
1414
basis "Rh_Def2-SVP" SPHERICAL
1381
1415
Rh    S
1382
1416
      7.9177440000           0.14014042010165D+01      
1383
1417
      6.8412070000          -0.17975072656312D+01      
1406
1440
      0.39957494644          0.39567661995894 
1407
1441
Rh    D
1408
1442
      0.13951120264          1.0000000        
 
1443
Rh    F
 
1444
      1.0949900              1.0000000        
1409
1445
end
1410
 
basis "Pd_Def2-SV(P)" SPHERICAL
 
1446
basis "Pd_Def2-SVP" SPHERICAL
1411
1447
Pd    S
1412
1448
      8.4756400000           1.2392391076     
1413
1449
      7.1657170000          -1.6563109970     
1436
1472
      0.44471659896          0.39293650406    
1437
1473
Pd    D
1438
1474
      0.15544893836          1.0000000        
 
1475
Pd    F
 
1476
      1.2462900              1.0000000        
1439
1477
end
1440
 
basis "Ag_Def2-SV(P)" SPHERICAL
 
1478
basis "Ag_Def2-SVP" SPHERICAL
1441
1479
Ag    S
1442
1480
      9.0884420000          -1.9808918797     
1443
1481
      7.5407310000           2.7554513347     
1466
1504
      0.49313817671          0.39064954560    
1467
1505
Ag    D
1468
1506
      0.17285032603          1.0000000        
 
1507
Ag    F
 
1508
      1.3971100              1.0000000        
1469
1509
end
1470
 
basis "Cd_Def2-SV(P)" SPHERICAL
 
1510
basis "Cd_Def2-SVP" SPHERICAL
1471
1511
Cd    S
1472
1512
      9.7270110000          -1.7930075316     
1473
1513
      7.8375230000           2.6110318971     
1496
1536
      0.59373316766          0.39218971958231D+00      
1497
1537
Cd    D
1498
1538
      0.21760141520          1.0000000        
 
1539
Cd    F
 
1540
      1.5981300              1.0000000        
1499
1541
end
1500
 
basis "In_Def2-SV(P)" SPHERICAL
 
1542
basis "In_Def2-SVP" SPHERICAL
1501
1543
In    S
1502
1544
    283.52297445             0.70132141424E-03      
1503
1545
     23.324282101           -0.90887432418E-01      
1532
1574
In    D
1533
1575
      0.18000000000          1.0000000        
1534
1576
end
1535
 
basis "Sn_Def2-SV(P)" SPHERICAL
 
1577
basis "Sn_Def2-SVP" SPHERICAL
1536
1578
Sn    S
1537
1579
    375.95156177             0.15224884228E-02      
1538
1580
     23.661818008           -0.16776065030    
1567
1609
Sn    D
1568
1610
      0.20500000000          1.0000000        
1569
1611
end
1570
 
basis "Sb_Def2-SV(P)" SPHERICAL
 
1612
basis "Sb_Def2-SVP" SPHERICAL
1571
1613
Sb    S
1572
1614
    372.76139166             0.15878057239E-02      
1573
1615
     22.689478596           -0.15027605583    
1602
1644
Sb    D
1603
1645
      0.23060000000          1.0000000        
1604
1646
end
1605
 
basis "Te_Def2-SV(P)" SPHERICAL
 
1647
basis "Te_Def2-SVP" SPHERICAL
1606
1648
Te    S
1607
1649
    396.47954659             0.26307731203E-02      
1608
1650
     21.919773309           -0.13203517066    
1637
1679
Te    D
1638
1680
      0.25000000000          1.0000000        
1639
1681
end
1640
 
basis "I_Def2-SV(P)" SPHERICAL
 
1682
basis "I_Def2-SVP" SPHERICAL
1641
1683
I    S
1642
1684
    445.90489176             0.20037290389E-02      
1643
1685
     23.336842412           -0.14989397324    
1672
1714
I    D
1673
1715
      0.30900000000          1.0000000        
1674
1716
end
1675
 
basis "Xe_Def2-SV(P)" SPHERICAL
 
1717
basis "Xe_Def2-SVP" SPHERICAL
1676
1718
Xe    S
1677
1719
   6420.2481656              0.25092173886E-03      
1678
1720
    983.54530664             0.16251948178E-02      
1721
1763
Xe    F
1722
1764
      2.5000000              1.0000000        
1723
1765
end
1724
 
basis "Cs_Def2-SV(P)" SPHERICAL
 
1766
basis "Cs_Def2-SVP" SPHERICAL
1725
1767
Cs    S
1726
1768
      5.8778113443           0.12859994983    
1727
1769
      4.3631538286          -0.34632569725    
1748
1790
Cs    D
1749
1791
      0.33216214821E-01            1.0000000        
1750
1792
end
1751
 
basis "Ba_Def2-SV(P)" SPHERICAL
 
1793
basis "Ba_Def2-SVP" SPHERICAL
1752
1794
Ba    S
1753
1795
      2.3961900000          -5.9554766710     
1754
1796
      2.2433050000           6.6805648241     
1776
1818
Ba    D
1777
1819
      0.0355780              1.0000000        
1778
1820
end
1779
 
basis "La_Def2-SV(P)" SPHERICAL
 
1821
basis "La_Def2-SVP" SPHERICAL
1780
1822
La    S
1781
1823
      5.0873990000          -0.44173707857    
1782
1824
      4.2709780000           0.85812489720    
1806
1848
      0.13398788830          0.44878277154181D+00      
1807
1849
La    D
1808
1850
      0.51275503081E-01            1.0000000        
 
1851
La    F
 
1852
      0.2568300              1.0000000        
1809
1853
end
1810
 
basis "Hf_Def2-SV(P)" SPHERICAL
 
1854
basis "Hf_Def2-SVP" SPHERICAL
1811
1855
Hf    S
1812
1856
     14.592485000           -0.80196298812    
1813
1857
     11.547491000            1.5261602829     
1837
1881
      0.20564954488          0.44224303496859 
1838
1882
Hf    D
1839
1883
      0.73099858787E-01            1.0000000        
 
1884
Hf    F
 
1885
      0.3154700              1.0000000        
1840
1886
end
1841
 
basis "Ta_Def2-SV(P)" SPHERICAL
 
1887
basis "Ta_Def2-SVP" SPHERICAL
1842
1888
Ta    S
1843
1889
     14.400000000            0.99343296745    
1844
1890
     12.000000000           -1.6510077975     
1868
1914
      0.24216276510          0.43497228231503D+00      
1869
1915
Ta    D
1870
1916
      0.87909318337E-01            1.0000000        
 
1917
Ta    F
 
1918
      0.3738600              1.0000000        
1871
1919
end
1872
 
basis "W_Def2-SV(P)" SPHERICAL
 
1920
basis "W_Def2-SVP" SPHERICAL
1873
1921
W    S
1874
1922
     15.000000000           -0.53315505392    
1875
1923
     12.000000000            1.0014141748     
1899
1947
      0.27865835325          0.43158409241461D+00      
1900
1948
W    D
1901
1949
      0.10225296446          1.0000000        
 
1950
W    F
 
1951
      0.4319900              1.0000000        
1902
1952
end
1903
 
basis "Re_Def2-SV(P)" SPHERICAL
 
1953
basis "Re_Def2-SVP" SPHERICAL
1904
1954
Re    S
1905
1955
     14.781862000           -1.1395193885     
1906
1956
     12.324075000            1.9371421121     
1930
1980
      0.32069843172          0.43261236265745D+00      
1931
1981
Re    D
1932
1982
      0.11892742980          1.0000000        
 
1983
Re    F
 
1984
      0.4898900              1.0000000        
1933
1985
end
1934
 
basis "Os_Def2-SV(P)" SPHERICAL
 
1986
basis "Os_Def2-SVP" SPHERICAL
1935
1987
Os    S
1936
1988
     15.286736000           -1.0647114485     
1937
1989
     12.700638000            1.8433193269     
1961
2013
      0.41588406618          0.48220605798770D+00      
1962
2014
Os    D
1963
2015
      0.14653507868          1.0000000        
 
2016
Os    F
 
2017
      0.5506500              1.0000000        
1964
2018
end
1965
 
basis "Ir_Def2-SV(P)" SPHERICAL
 
2019
basis "Ir_Def2-SVP" SPHERICAL
1966
2020
Ir    S
1967
2021
     15.293709000           -1.6731899791     
1968
2022
     13.573682000            2.3934378976     
1992
2046
      0.44322534858          0.47078394930144 
1993
2047
Ir    D
1994
2048
      0.15641305125          1.0000000        
 
2049
Ir    F
 
2050
      0.6100800              1.0000000        
1995
2051
end
1996
 
basis "Pt_Def2-SV(P)" SPHERICAL
 
2052
basis "Pt_Def2-SVP" SPHERICAL
1997
2053
Pt    S
1998
2054
     16.559563000           -0.53808800717    
1999
2055
     13.892440000            0.91402161377    
2023
2079
      0.37160028160          0.41129165525    
2024
2080
Pt    D
2025
2081
      0.13155928617          1.0000000        
 
2082
Pt    F
 
2083
      0.6681300              1.0000000        
2026
2084
end
2027
 
basis "Au_Def2-SV(P)" SPHERICAL
 
2085
basis "Au_Def2-SVP" SPHERICAL
2028
2086
Au    S
2029
2087
     20.115299000           -0.15910719389    
2030
2088
     12.193477000            0.79105526778    
2054
2112
      0.48190232338          0.46152130957882D+00      
2055
2113
Au    D
2056
2114
      0.16490636769          1.0000000        
 
2115
Au    F
 
2116
      0.7248200              1.0000000        
2057
2117
end
2058
 
basis "Hg_Def2-SV(P)" SPHERICAL
 
2118
basis "Hg_Def2-SVP" SPHERICAL
2059
2119
Hg    S
2060
2120
     26.842049000           -0.26845096483E-01      
2061
2121
     10.320909000            0.81771278143    
2085
2145
      0.50841366863          0.43493523158359 
2086
2146
Hg    D
2087
2147
      0.18501599388          1.0000000        
 
2148
Hg    F
 
2149
      0.7956900              1.0000000        
2088
2150
end
2089
 
basis "Tl_Def2-SV(P)" SPHERICAL
 
2151
basis "Tl_Def2-SVP" SPHERICAL
2090
2152
Tl    S
2091
2153
     45.356924655            0.50938157397E-02      
2092
2154
     20.278843336           -0.14805704314    
2121
2183
Tl    D
2122
2184
      0.15500000000          1.0000000        
2123
2185
end
2124
 
basis "Pb_Def2-SV(P)" SPHERICAL
 
2186
basis "Pb_Def2-SVP" SPHERICAL
2125
2187
Pb    S
2126
2188
     55.727520333            0.29681153058E-02      
2127
2189
     20.302912827           -0.14352634362    
2156
2218
Pb    D
2157
2219
      0.17500000000          1.0000000        
2158
2220
end
2159
 
basis "Bi_Def2-SV(P)" SPHERICAL
 
2221
basis "Bi_Def2-SVP" SPHERICAL
2160
2222
Bi    S
2161
2223
    175.19632102             0.80278879028E-03      
2162
2224
     19.820147783           -0.14624461250    
2191
2253
Bi    D
2192
2254
      0.20000000000          1.0000000        
2193
2255
end
2194
 
basis "Po_Def2-SV(P)" SPHERICAL
 
2256
basis "Po_Def2-SVP" SPHERICAL
2195
2257
Po    S
2196
2258
    278.13783916             0.91690497839E-03      
2197
2259
     19.659291105           -0.14713009283    
2226
2288
Po    D
2227
2289
      0.21500000000          1.0000000        
2228
2290
end
2229
 
basis "At_Def2-SV(P)" SPHERICAL
 
2291
basis "At_Def2-SVP" SPHERICAL
2230
2292
At    S
2231
2293
    303.23376176             0.63504969788E-03      
2232
2294
     20.289449240           -0.13823165350    
2261
2323
At    D
2262
2324
      0.23500000000          1.0000000        
2263
2325
end
2264
 
basis "Rn_Def2-SV(P)" SPHERICAL
 
2326
basis "Rn_Def2-SVP" SPHERICAL
2265
2327
Rn    S
2266
2328
   5187.7442468              0.16097034848E-03      
2267
2329
    768.14491207             0.10508214789E-02      
2310
2372
Rn    F
2311
2373
      2.1000000              1.0000000        
2312
2374
end
2313
 
ASSOCIATED_ECP "DEF2-ECP"
 
2375
ASSOCIATED_ECP "def2-ecp"
2314
2376
# Elements                             References
2315
2377
# --------                             ----------
2316
2378
# Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M.Dolg, H.Stoll, H.Preuss, Theor.Chim.Acta, 1990, 77, 123?141.