+---------------------------------+ ! Hg 11.03.98 CI/MBPT2 ! +---------------------------------+ All-electron Dirac-Coulomb and RECP calculations of excitation energies for mercury with combined CI/MBPT2 method. For details, see N.S.Mosyagin, M.G.Kozlov, and A.V.Titov, E-print: http://xxx.lanl.gov/abs/physics/9804013 The number of the grid points: II=491 The radius of the last point: R2=90.0 Point nucleus: AM=0.0 Finite nucleus: AM=201 Rnuc=.133378E-03 V**N approximation (i.e. 6s^2 HF field) is used for MBPT The orbital energies for MBPT: Kval=2 e=-.68 for s,d,g e=-.48 for p,f Total valence energies for MBPT: E=-1.07 for 6s^2 E=-0.88 for 6s^1 6p^1 Kmax=9 Lmax=4 Nsx1=Nsx2 (Nav=41) Nmax=91 (i.e. MBPT corrections are calculated for all the matrix elements) Basis for 2e-CI (optimized for 2e-CI) is derived from the numerical SCF calculations of the corresponding spinors for the following nonrelativistically averaged configurations (for positive ion states): 6s^2, [6s^1] 6p^1, [5d^9] 7s^1, [5d^9] 6d^1, [5d^9] 7p^1, [5d^6] 8s^1, [5d^8] 5f^1, [5d^6] 7d^1, [5d^8] 8p^1, [5d^3] 9s^1, [5d^4] 5g^1, [5d^7] 6f^1, [5d^3] 8d^1, [5d^7] 9p^1, [5d^2] 10s^1, [5d^2] 6g^1, [5d^2] 7f^1, [5d^2] 9d^1, [5d^5] 10p^1, [5p^4] 11s^1, [5p^4] 7g^1, [5p^6] 8f^1, [5p^4] 10d^1, [5d^2] 11p^1, [4f^14] 12s^1, [5p^1] 8g^1, [5p^1] 9f^1, [5s^2] 11d^1, [5p^4] 12p^1, [5s^1] 13s^1, [4f^13] 9g^1, [4f^12] 10f^1, [5p^1] 12d^1, [5p^5] 13p^1. Then functions are "diagonalized" in 6s^2 HF field with an exception of 6p ones. Basis for MBPT (optimized for 20 correlated electrons): 6s^2, [6s^1] 6p^1, [5d^7] 7s^1, [5d^8] 6d^1, [5d^8] 7p^1, [5p^5] 8s^1, [5d^5] 5f^1, [5d^3] 7d^1, [5d^2] 8p^1, [6s^1] 9s^1, [5p^6] 5g^1, [5p^6] 6f^1, [5p^2] 8d^1, [6s^1] 9p^1, [4f^14] 10s^1, [5p^3] 6g^1, [5s^2] 7f^1, [6s^1] 9d^1, [5p^3] 10p^1, [4f^5] 11s^1, [4f^13] 7g^1, [4f^10] 8f^1, [4f^13] 10d^1, [4f^11] 11p^1, [4f^7] 12s^1, [4f^9] 8g^1, [4f^6] 9f^1, [4f^5] 11d^1, [4f^12] 12p^1, [3d^6] 13s^1, [4d^8] 9g^1, [4d^5] 10f^1, [4d^6] 12d^1, [4f^14] 13p^1, [3d^8] 14s^1, [4d^3] 10g^1, [4d^5] 11f^1, [4d^9] 13d^1, [5s^2] 14p^1, [4f^5] 15s^1, [4p^4] 11g^1, [4s^2] 12f^1, [4d^1] 14d^1, [5p^2] 15p^1, [4d^8] 16s^1, [3d^9] 12g^1, [4s^1] 13f^1, [3d^10] 15d^1, [5p^4] 16p^1. where h and i functions are derived from the "non-diagonalized" 5g,6g,... ones by multipling on r and r^2, respectively. Then functions are "diagonalized" in 6s^2 HF field. Transitions between the following states are considered: State Leading conf. (J,parity) 0g 6s^2 0u 6s^1 6p_1/2^1 1u 6s^1 6p_1/2^1 2u 6s^1 6p_1/2^1 1u 6s^1 6p_1/2^1 Total energies in a.u. from all-electron Dirac-Coulomb calculations (point nucleus) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 2e-CI -19653.67641638 -19653.67690193 -19653.67744450 -19653.67759191 -19653.67761587 [7,7,7,6,5,4] -19653.52892025 -19653.53211820 -19653.53225220 -19653.53229901 -19653.53230898 -19653.51993492 -19653.52354001 -19653.52370187 -19653.52376046 -19653.52377382 -19653.49990296 -19653.50369012 -19653.50381522 -19653.50385574 -19653.50385733 -19653.43756769 -19653.44789376 -19653.44871736 -19653.44901929 -19653.44906028 2e-CI -19653.67678371 -19653.67722143 -19653.67732392 [3,3,3,2,1] -19653.53209235 -19653.53221557 -19653.53225347 -19653.52351167 -19653.52365873 -19653.52370470 -19653.50366438 -19653.50377690 -19653.50380644 -19653.44775815 -19653.44852402 -19653.44876196 12e-CI/MBPT2 -19653.66790456 -19653.72272357 -19653.72655701 -19653.73033569 [3,3,3,2,1] -19653.51989170 -19653.55464241 -19653.56008897 -19653.56287617 [10,10,10,9, -19653.51145266 -19653.54681429 -19653.55205220 -19653.55479822 8,7] -19653.49184648 -19653.52668745 -19653.53113017 -19653.53373620 -19653.43720320 -19653.48280726 -19653.48671024 -19653.48922013 18e-CI/MBPT2 -19653.67081258 -19653.72631551 -19653.73140243 -19653.73566259 [3,3,3,2,1] -19653.52063650 -19653.55645270 -19653.56273705 -19653.56587617 [10,10,10,9, -19653.51220608 -19653.54858507 -19653.55465120 -19653.55774211 8,7] -19653.49256093 -19653.52817402 -19653.53339424 -19653.53631768 -19653.43902883 -19653.48515757 -19653.48987022 -19653.49269689 20e-CI/MBPT2 -19653.66769107 -19653.72324251 -19653.72846458 -19653.73275496 [3,3,3,2,1] -19653.51891040 -19653.55475508 -19653.56116277 -19653.56433803 [10,10,10,9, -19653.51047678 -19653.54686541 -19653.55305152 -19653.55617763 8,7] -19653.49080254 -19653.52635975 -19653.53168565 -19653.53464048 -19653.43718236 -19653.48332165 -19653.48813142 -19653.49098625 34e-CI/MBPT2 -19653.66798529 -19653.72403874 -19653.73708942 -19653.74173065 -19653.74244950 [3,3,3,2,1] -19653.51908504 -19653.55514313 -19653.56681719 -19653.57025976 -19653.57085533 [10,10,10,9, -19653.51065673 -19653.54726283 -19653.55870268 -19653.56209062 -19653.56266603 8,7] -19653.49098603 -19653.52676750 -19653.53704097 -19653.54023356 -19653.54073395 -19653.43741804 -19653.48380003 -19653.49436519 -19653.49745866 -19653.49794452 44e-CI/MBPT2 -19653.74286361 [4,4,3,2,1] -19653.57098903 [10,10,10,9, -19653.56281139 8,7] -19653.54091432 -19653.49818428 Transition energies in 1/cm from all-electron Dirac-Coulomb calculations (point nucleus) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 2e-CI 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] 32371.7 31776.4 31866.0 31888.1 31891.2 34343.7 33659.1 33742.6 33762.1 33764.4 38740.2 38015.6 38107.2 38130.7 38135.6 52421.2 50261.5 50199.8 50165.9 50162.2 2e-CI 0.0 0.0 0.0 [3,3,3,2,1] 31756.1 31825.1 31839.3 33639.3 33703.1 33715.5 37995.3 38066.7 38082.7 50265.3 50193.3 50163.6 12e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32485.1 36889.6 36535.5 36753.1 [10,10,10,9, 34337.2 38607.6 38299.4 38526.0 8,7] 38640.3 43025.0 42891.2 43148.6 50633.1 52655.5 52640.3 52918.7 18e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32959.8 37280.6 37017.8 37263.8 [10,10,10,9, 34810.1 39007.3 38792.4 39049.0 8,7] 39121.7 43487.0 43457.8 43751.2 50870.7 52928.0 53010.2 53324.8 20e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32653.6 36978.7 36718.5 36963.2 [10,10,10,9, 34504.5 38710.3 38498.7 38754.2 8,7] 38822.5 43210.8 43188.0 43481.1 50590.8 52656.5 52747.0 53062.1 34e-CI/MBPT2 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32679.8 37068.3 37370.4 37633.5 37660.6 [10,10,10,9, 34529.6 38797.8 39151.4 39426.4 39457.9 8,7] 38846.8 43296.0 43905.6 44223.5 44271.4 50603.7 52726.3 53271.8 53611.5 53662.6 44e-CI/MBPT2 0.0 [3,3,3,2,1] 37722.1 [10,10,10,9, 39516.9 8,7] 44322.7 53700.9 Absolute errors (in comparison with the experimental data) in 1/cm of all-electron Dirac-Coulomb calculations (point nucleus) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 2e-CI 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] -5273.4 -5868.7 -5779.1 -5757.0 -5753.9 -5068.6 -5753.2 -5669.7 -5650.2 -5647.9 -5302.8 -6027.4 -5935.8 -5912.3 -5907.4 -1647.6 -3807.3 -3869.0 -3902.9 -3906.6 2e-CI 0.0 0.0 0.0 [3,3,3,2,1] -5889.0 -5820.0 -5805.8 -5773.0 -5709.2 -5696.8 -6047.7 -5976.3 -5960.3 -3803.5 -3875.5 -3905.2 12e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -5160.0 -755.5 -1109.6 -892.0 [10,10,10,9, -5075.1 -804.7 -1112.9 -886.3 8,7] -5402.7 -1018.0 -1151.8 -894.4 -3435.7 -1413.3 -1428.5 -1150.1 18e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -4685.3 -364.5 -627.3 -381.3 [10,10,10,9, -4602.2 -405.0 -619.9 -363.3 8,7] -4921.3 -556.0 -585.2 -291.8 -3198.1 -1140.8 -1058.6 -744.0 20e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -4991.5 -666.4 -926.6 -681.9 [10,10,10,9, -4907.8 -702.0 -913.6 -658.1 8,7] -5220.5 -832.2 -855.0 -561.9 -3478.0 -1412.3 -1321.8 -1006.7 34e-CI/MBPT2 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] -4965.3 -576.8 -274.7 -11.6 15.5 [10,10,10,9, -4882.7 -614.5 -260.9 14.1 45.6 8,7] -5196.2 -747.0 -137.4 180.5 228.4 -3465.1 -1342.5 -797.0 -457.3 -406.2 44e-CI/MBPT2 0.0 [3,3,3,2,1] 77.0 [10,10,10,9, 104.6 8,7] 279.7 -367.9 Total energies in a.u. from 20 electron GRECP calculations (gauss.) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis 2e-CI -153.02458052 -153.02507135 -153.02563222 -153.02577782 -153.02580154 [7,7,7,6,5,4] -152.87699788 -152.88022717 -152.88036277 -152.88041004 -152.88041995 -152.86801453 -152.87165101 -152.87181467 -152.87187384 -152.87188711 -152.84798503 -152.85179881 -152.85192490 -152.85196584 -152.85196742 -152.78555391 -152.79591988 -152.79674902 -152.79705281 -152.79709348 2e-CI -153.02494973 -153.02543492 -153.02553437 [3,3,3,2,1] -152.88020004 -152.88032718 -152.88036681 -152.87162178 -152.87177346 -152.87182154 -152.85177388 -152.85188847 -152.85191943 -152.79579736 -152.79658145 -152.79683142 12e-CI/MBPT2 -153.01546653 -153.06829703 -153.07269973 -153.07654594 [3,3,3,2,1] -152.86765087 -152.90130440 -152.90712471 -152.90996807 [10,10,10,9, -152.85922292 -152.89341470 -152.89901802 -152.90181815 8,7] -152.83964713 -152.87326189 -152.87805182 -152.88070720 -152.78490422 -152.82877059 -152.83301373 -152.83556480 18e-CI/MBPT2 -153.01836958 -153.07217294 -153.07788711 -153.08225793 [3,3,3,2,1] -152.86860898 -152.90348624 -152.91020114 -152.91343330 [10,10,10,9, -152.86017911 -152.89554639 -152.90203242 -152.90521341 8,7] -152.84053185 -152.87507745 -152.88069152 -152.88369755 -152.78681369 -152.83140410 -152.83650102 -152.83940051 20e-CI/MBPT2 -153.01594351 -153.06987784 -153.07574280 -153.08016170 [3,3,3,2,1] -152.86724741 -152.90220132 -152.90905588 -152.91233728 [10,10,10,9, -152.85881213 -152.89423739 -152.90085914 -152.90408835 8,7] -152.83913367 -152.87367101 -152.87940452 -152.88245481 -152.78537125 -152.83001212 -152.83521761 -152.83815716 Total energies in a.u. from 34 electron GRECP calculations (num.) 34e-CI/MBPT2 -619.76015092 -619.81475752 -619.82874628 -619.83356088 [3,3,3,2,1] -619.61027000 -619.64549202 -619.65783782 -619.66139392 [10,10,10,9, -619.60180891 -619.63755896 -619.64965110 -619.65315088 8,7] -619.58199922 -619.61689322 -619.62774199 -619.63103926 -619.52862932 -619.57390150 -619.58506449 -619.58826635 Transition energies in 1/cm from 20 electron GRECP calculations (gauss.) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis 2e-CI 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] 32390.6 31789.6 31883.0 31904.5 31907.6 34362.3 33671.9 33759.1 33778.0 33780.3 38758.2 38028.9 38124.4 38147.3 38152.2 52460.3 50292.9 50234.1 50199.3 50195.6 2e-CI 0.0 0.0 0.0 [3,3,3,2,1] 31768.9 31847.5 31860.6 33651.6 33724.8 33736.1 38007.7 38089.0 38104.1 50293.1 50227.5 50194.5 12e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32441.8 36650.6 36339.5 36559.6 [10,10,10,9, 34291.5 38382.2 38118.7 38348.3 8,7] 38587.9 42805.3 42720.3 42981.6 50602.6 52570.0 52605.0 52889.2 18e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32868.7 37022.5 36802.8 37052.7 [10,10,10,9, 34718.8 38765.0 38595.6 38856.8 8,7] 39030.9 43257.5 43279.4 43579.0 50820.6 52842.7 52978.1 53301.0 20e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32635.0 36800.7 36583.6 36833.2 [10,10,10,9, 34486.4 38548.6 38382.5 38643.6 8,7] 38805.3 43062.4 43091.3 43391.6 50604.8 52644.4 52789.2 53113.9 Transition energies in 1/cm from 34 electron GRECP calculations (num.) 34e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 32895.1 37149.5 37510.1 37786.3 [10,10,10,9, 34752.1 38890.6 39306.8 39595.4 8,7] 39099.8 43426.2 44115.3 44448.4 50813.1 52861.8 53482.0 53835.9 Absolute errors (in comparison with the corresponding all-electron results) in 1/cm of 20 electron GRECP calculations (gauss.) sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis 2e-CI 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] 18.9 13.2 17.0 16.4 16.4 18.6 12.8 16.5 15.9 15.9 18.0 13.3 17.2 16.6 16.6 39.1 31.4 34.3 33.4 33.4 2e-CI 0.0 0.0 0.0 [3,3,3,2,1] 12.8 22.4 21.3 12.3 21.7 20.6 12.4 22.3 21.4 27.8 34.2 30.9 12e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -43.3 -239.0 -196.0 -193.5 [10,10,10,9, -45.7 -225.4 -180.7 -177.7 8,7] -52.4 -219.7 -170.9 -167.0 -30.5 -85.5 -35.3 -29.5 18e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -91.1 -258.1 -215.0 -211.1 [10,10,10,9, -91.3 -242.3 -196.8 -192.2 8,7] -90.8 -229.5 -178.4 -172.2 -50.1 -85.3 -32.1 -23.8 20e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] -18.6 -178.0 -134.9 -130.0 [10,10,10,9, -18.1 -161.7 -116.2 -110.6 8,7] -17.2 -148.4 -96.7 -89.5 14.0 -12.1 42.2 51.8 Absolute errors (in comparison with the corresponding all-electron results) in 1/cm of 34 electron GRECP calculations (num.) 34e-CI/MBPT2 0.0 0.0 0.0 0.0 [3,3,3,2,1] 215.3 81.2 139.7 152.8 [10,10,10,9, 222.5 92.8 155.4 169.0 8,7] 253.0 130.2 209.7 224.9 209.4 135.5 210.2 224.4 Total energies in a.u. for spdfgh basis set all-el. all-el. 34-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP GRECP RECP of energy- nucl. nucl. num. num. gauss. Ross et al. adjusted PP SCF(DF or HF) -19648.86035627 -19653.65033795 -619.73865326 -152.99838980 -152.99835597 -153.03583317 -152.59041401 -19648.73841620 -19653.52810713 -619.61655243 -152.87622461 -152.87619668 -152.91274662 -152.47127858 -19648.70256197 -19653.49226439 -619.58064892 -152.84030727 -152.84027905 -152.87683420 -152.43517642 -19648.70913116 -19653.49880669 -619.58729339 -152.84692945 -152.84690277 -152.88324514 -152.43721778 -19648.66012719 -19653.44984496 -619.53824050 -152.79786514 -152.79783609 -152.83430708 -152.38953730 2e-CI -19648.88740403 -19653.67761587 -619.76607808 -153.02583207 -153.02580154 -153.06319965 -152.61770485 [7,7,7,6,5,4] -19648.74236747 -19653.53230898 -619.62077506 -152.88044701 -152.88041995 -152.91696638 -152.47552886 -19648.73383741 -19653.52377382 -619.61225115 -152.87191373 -152.87188711 -152.90837693 -152.46586217 -19648.71393175 -19653.50385733 -619.59235699 -152.85199366 -152.85196742 -152.88830929 -152.44230463 -19648.65909696 -19653.44906028 -619.53749260 -152.79712146 -152.79709348 -152.83352698 -152.38945835 2e-CI -19648.88736005 -19653.67732392 -619.76578295 -153.02556426 -153.02553437 -153.06290010 -152.61740597 [3,3,3,2,1] -19648.74255945 -19653.53225347 -619.62071804 -152.88039377 -152.88036681 -152.91690832 -152.47546715 -19648.73401583 -19653.52370470 -619.61218099 -152.87184806 -152.87182154 -152.90830547 -152.46578397 -19648.71412844 -19653.50380644 -619.59230667 -152.85194562 -152.85191943 -152.88825828 -152.44225555 -19648.65904596 -19653.44876196 -619.53720607 -152.79685922 -152.79683142 -152.83323829 -152.38917668 20e-CI/MBPT2 -19648.94283651 -19653.73275496 -619.82039439 -153.08013034 -153.08016170 -153.12362505 -152.67851548 [3,3,3,2,1] -19648.77470793 -19653.56433803 -619.65260318 -152.91232817 -152.91233728 -152.95260943 -152.51222894 [10,10,10,9, -19648.76655003 -19653.55617763 -619.64440092 -152.90407788 -152.90408835 -152.94439994 -152.50300062 8,7] -19648.74502171 -19653.53464048 -619.62285848 -152.88244540 -152.88245481 -152.92252168 -152.47677776 -19648.70133112 -19653.49098625 -619.57872666 -152.83813239 -152.83815716 -152.87937478 -152.43536728 all-el. all-el. all-el., point nucl. finite point self-energy for 20 el. nucl. nucl. screening for 34 el. 34e-CI/MBPT2 -19648.95180225 -19653.74173065 -19653.74215193 [3,3,3,2,1] -19648.78062636 -19653.57025976 -19653.57116922 [10,10,10,9, -19648.77245924 -19653.56209062 -19653.56287220 8,7] -19648.75060985 -19653.54023356 -19653.54087542 -19648.70779870 -19653.49745866 -19653.49718411 Transitions energies in 1/cm for spdfgh basis set all-el. all-el. 34-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP GRECP RECP of energy- nucl. nucl. num. num. gauss. Ross et al. adjusted PP SCF(DF or HF) 0.0 0.0 0.0 0.0 0.0 0.0 0.0 26762.8 26826.6 26798.0 26812.2 26810.9 27014.4 26147.2 34631.8 34693.1 34677.9 34695.1 34693.9 34896.2 34070.7 33190.1 33257.3 33219.7 33241.7 33240.1 33489.2 33622.7 43945.2 44003.1 43985.5 44010.1 44009.0 44229.9 44087.3 2e-CI 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] 31831.8 31891.2 31890.3 31908.3 31907.6 32094.5 31204.0 33704.0 33764.4 33761.1 33781.2 33780.3 33979.7 33325.6 38072.8 38135.6 38127.4 38153.1 38152.2 38384.0 38495.9 50107.6 50162.2 50168.7 50196.2 50195.6 50407.3 50094.3 2e-CI 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] 31780.1 31839.3 31838.1 31861.2 31860.6 32041.5 31152.0 33655.2 33715.5 33711.7 33736.8 33736.1 33929.6 33277.2 38019.9 38082.7 38073.6 38104.9 38104.1 38329.4 38441.1 50109.2 50163.6 50166.8 50195.0 50194.5 50404.9 50090.5 20e-CI/MBPT2 0.0 0.0 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] 36900.0 36963.2 36825.9 36828.3 36833.2 37533.6 36495.7 [10,10,10,9, 38690.4 38754.2 38626.1 38639.0 38643.6 39335.4 38521.1 8,7] 43415.3 43481.1 43354.1 43386.8 43391.6 44137.1 44276.3 53004.3 53062.1 53039.9 53112.4 53113.9 53606.7 53364.9 all-el. all-el. all-el., point nucl. finite point self-energy for 20 el. nucl. nucl. screening for 34 el. 34e-CI/MBPT2 0.0 0.0 0.0 [3,3,3,2,1] 37568.8 37633.5 37526.4 [10,10,10,9, 39361.2 39426.4 39347.4 8,7] 44156.6 44223.5 44175.1 53552.6 53611.5 53764.2 Absolute errors (in comparison with the corresponding all-electron results) in 1/cm for spdfgh basis set all-el. all-el. 34-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP GRECP RECP of energy- nucl. nucl. num. num. gauss. Ross et al. adjusted PP SCF(DF or HF) 0.0 0.0 0.0 0.0 0.0 -28.5 -14.4 -15.7 187.8 -679.4 -15.2 2.0 0.7 203.1 -622.4 -37.6 -15.6 -17.1 231.9 365.4 -17.6 7.0 5.9 226.7 84.2 2e-CI 0.0 0.0 0.0 0.0 0.0 [7,7,7,6,5,4] -0.8 17.2 16.4 203.3 -687.2 -3.3 16.7 15.9 215.2 -438.8 -8.2 17.5 16.6 248.4 360.3 6.6 34.0 33.5 245.2 -67.8 2e-CI 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] -1.2 22.0 21.3 202.2 -687.3 -3.8 21.3 20.5 214.1 -438.3 -9.0 22.2 21.4 246.8 358.4 3.3 31.4 30.9 241.4 -73.0 20e-CI/MBPT2 0.0 0.0 0.0 0.0 0.0 [3,3,3,2,1] -137.3 -134.9 -130.0 570.3 -467.6 [10,10,10,9, -128.1 -115.2 -110.6 581.1 -233.2 8,7] -127.0 -94.3 -89.5 656.0 795.2 -22.2 50.3 51.8 544.6 302.8 all-el. all-el. all-el., point nucl. finite point self-energy for 20 el. nucl. nucl. screening for 34 el. 34e-CI/MBPT2 0.0 [3,3,3,2,1] -107.1 [10,10,10,9, -79.1 8,7] -48.4 152.7 Transition energies in 1/cm for spdfg basis set all-el. all-el. 20-el. Haussermann Haussermann Haussermann finite point energy- all-el. all-el. 20el. en.-adj.PP nucl. nucl. adjusted PP QED corrections MRCI, CIPSO SCF(DF or HF) 0 0 0 0 0 0 26763 26827 26147 26422 26408 26411 34632 34693 34071 28389 28352 27875 33190 33257 33623 33655 33566 31819 43945 44003 44087 48674 [10,10,10,9,8,7]MBPT [5,5,4,4,2] 20e-CI/MBPT2 0 0 0 [3,3,3,2,1] 36719 36496 37738 [10,10,10,9, 38499 38521 39532 8] 43188 44276 44042 52747 53365 53434 Absolute errors (in comparison with the experimental data) in 1/cm for spdfg basis set all-el. all-el. 20-el. Haussermann Haussermann Haussermann finite point energy- all-el. all-el. 20el. en.-adj.PP nucl. nucl. adjusted PP QED corrections MRCI, CIPSO SCF(DF or HF) 0 0 0 0 0 0 -10882 -10818 -11498 -11223 -11237 -11234 -4780 -4719 -5341 -11023 -11060 -11537 -10853 -10786 -10420 -10388 -10477 -12224 -10124 -10066 -9982 -5395 [10,10,10,9,8,7]MBPT [5,5,4,4,2] 20e-CI/MBPT2 0 0 0 [3,3,3,2,1] -926 -1149 93 [10,10,10,9, -913 -891 120 8] -855 233 -1 -1322 -704 -635 Transition energies in 1/cm for spdfgh basis set all-el. RCC Exper. finite all-el., finite nucl. data nucl. [25,21,20,15,10,6] 5d from 5d^10 2e-CI 0 0 [7,7,7,6,5,4] 31832 29399 33704 31047 38073 34829 50108 46123 2e-CI 0 [3,3,3,2,1] 31780 33655 38020 50109 [25,21,20,15,10,6] 34e-CI/MBPT2 0 0 0.0 [3,3,3,2,1] 37569 37453 37645.1 [10,10,10,9, 39361 39302 39412.3 8,7] 44157 44190 44043.0 53553 55453 54068.8 Absolute errors (in comparison with the experimental data) in 1/cm for spdfgh basis set all-el. RCC Exper. finite all-el., finite nucl. data nucl. [25,21,20,15,10,6] 5d from 5d^10 2e-CI 0 0 [7,7,7,6,5,4] -5813 -8246 -5708 -8365 -5970 -9214 -3961 -7946 2e-CI 0 [3,3,3,2,1] -5865 -5757 -6023 -3960 [25,21,20,15,10,6] 34e-CI/MBPT2 0 0 [3,3,3,2,1] -76 -192 [10,10,10,9, -51 -110 8,7] 114 147 -516 1384 Total energies in a.u. for spdf basis set 20-el. MH2 GRECP [4,5,4,3]CI gauss. 2e-CI -153.02563222 [7,7,7,6] -152.88036277 -152.87181467 -152.85192490 -152.79674902 2e-CI -153.02543492 -153.02528532 [3,3,3,2] -152.88032718 -152.87991497 -152.87177346 -152.87136785 -152.85188847 -152.85148519 -152.79658145 -152.79608743 [4,5,4,3]MBPT 12e-CI/MBPT2 -153.06829703 -153.06646420 [3,3,3,2] -152.90130440 -152.90077866 [10,10,10,9] -152.89341470 -152.89285676 -152.87326189 -152.87263251 -152.82877059 -152.82735243 Transition energies in 1/cm for spdf basis set 20-el. MH2 GRECP [4,5,4,3]CI gauss. 2e-CI 0.0 [7,7,7,6] 31883.0 33759.1 38124.4 50234.1 2e-CI 0.0 0.0 [3,3,3,2] 31847.5 31905.1 33724.8 33781.0 38089.0 38144.7 50227.5 50303.1 [4,5,4,3]MBPT 12e-CI/MBPT2 0.0 0.0 [3,3,3,2] 36650.6 36363.8 [10,10,10,9] 38382.2 38102.4 42805.3 42541.1 52570.0 52479.0