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Atomic Reference Data
for Electronic Structure Calculations


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Protactinium

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ASCII text
91   Pa   [Rn] 5f2 6d1 7s2

Energy   LDA     LSD     RLDA     ScRLDA

Etot = -25001.291382 -25001.320237 -27223.303042 -27129.338419
Ekin = 24994.200598 24994.233620 33054.152602 31664.960646
Ecoul = 9743.171707 9743.477704 10187.108117 10129.726035
Eenuc = -59321.169428 -59321.502729 -70075.042542 -68535.999440
Exc = -417.494259 -417.528831 -389.521218 -388.025659

1s -3606.333629 -3606.329916
-3606.329930
-4112.759579 -4123.294750
2s -623.870431 -623.867345
-623.866002
-765.623275 -768.341688
2p -603.470278 -603.466969
-603.466073
-738.138026
-606.902342
-641.548753
3s -156.466742 -156.467309
-156.458762
-192.646537 -193.379441
3p -146.485678 -146.485936
-146.478002
-180.160802
-149.970301
-158.044242
3d -127.781168 -127.780545
-127.774346
-130.155969
-123.957604
-126.877024
4s -39.064507 -39.063411
-39.058381
-48.684485 -48.883171
4p -34.482930 -34.481944
-34.476691
-43.076874
-35.235557
-37.319404
4d -25.933121 -25.932462
-25.926543
-26.276845
-24.822441
-25.500768
4f -14.105747 -8.476784
-8.442756
-10.728516 -12.851259
5s -8.463463 -6.724179
-6.688036
-8.567087
-6.728597
-10.779842
5p -6.709821 -14.106137
-14.098101
-13.001065
-12.624410
-7.214495
5d -3.659928 -3.676486
-3.635866
-3.569292
-3.296997
-3.423649
5f -0.316813 -0.335649
-0.290924
-0.107841
-0.081950
-0.096740
6s -1.287232 -1.304980
-1.262984
-1.669263 -1.678553
6p -0.799756 -0.816112
-0.777471
-1.050161
-0.750502
-0.825890
6d -0.142481 -0.153703
-0.127655
-0.103423
-0.086266
-0.092540
7s -0.129653 -0.134875
-0.123018
-0.158073 -0.157960



91   Pa+   [Rn] 5f2 7s2

Energy   LDA     LSD     RLDA     ScRLDA

Etot = -25001.029240 -25001.049158 -27223.098163 -27129.133740
Ekin = 24993.959928 24993.982220 33054.080233 31664.835482
Ecoul = 9717.147597 9717.324523 10162.951567 10105.460314
Eenuc = -59294.898283 -59295.093649 -70050.828816 -68511.625832
Exc = -417.238482 -417.262252 -389.301147 -387.803704

1s -3606.623763 -3606.621576
-3606.621591
-4113.027310 -4123.563952
2s -624.162017 -624.160122
-624.159345
-765.892547 -768.612214
2p -603.761851 -603.759806
-603.759367
-738.407213
-607.171643
-641.819283
3s -156.757209 -156.759047
-156.750679
-192.914592 -193.648735
3p -146.776181 -146.777717
-146.769955
-180.428926
-150.238325
-158.313525
3d -128.071960 -128.072560
-128.066671
-130.424304
-124.225880
-127.146553
4s -39.354546 -39.354641
-39.350012
-48.952368 -49.152282
4p -34.772973 -34.773167
-34.768339
-43.344764
-35.503439
-37.588515
4d -26.223208 -26.223698
-26.218267
-26.544764
-25.090353
-25.769908
5s -8.752747 -8.767051
-8.733972
-10.996201 -13.120285
5p -6.999090 -7.014460
-6.979245
-8.834806
-6.996429
-11.048749
4f -14.395776 -14.397314
-14.389740
-13.268864
-12.892207
-7.483499
5d -3.949183 -3.966722
-3.927209
-3.837478
-3.565277
-3.693090
5f -0.602269 -1.584944
-1.552603
-0.372455
-0.345741
-0.362141
6s -1.570002 -1.089396
-1.062718
-1.938069 -1.948490
6p -1.077008 -0.620455
-0.580599
-1.316928
-1.013506
-1.091187
7s -0.326298 -0.328207
-0.324175
-0.364790 -0.365228

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