+---------------------------------+ ! Hg 19.12.99 RCC ! +---------------------------------+ All-electron Dirac-Coulomb and RECP calculations of transition energies for mercury with the help of RCC method. For details, see N.S.Mosyagin, E.Eliav, A.V.Titov, and U.Kaldor, "Comparison of relativistic effective core potential and all-electron Dirac-Coulomb calculations of mercury transition energies by the relativistic coupled cluster method", J.Phys.B, in press. The number of the grid points: II=483 The radius of the last point (a.u.): R2=100.0 Point nucleus: AM=0.0 Finite nucleus: AM=201 Rnuc(a.u.)=.133378E-03 Scheme of the RCC calculation: Hg++ --> Hg+ --> Hg 6s_1/2, 6p_1/2, 6p_3/2 are valence particles, 6p^2 states are excluded from the model space Basis (optimized for 34e-RCC) is derived from the numerical SCF calculations of the corresponding spinors for the following nonrelativistic averaged configurations (for positive ion states): 5d^10, [5d^10] 6s^1, [5d^10] 6p^1 [5d^10] 7p^1, [5d^7] 6d^1, [5d^6] 5f^1, [5d^8] 8p^1, [5d^6] 7s^1, [5d^5] 9p^1, [5d^1] 5g^1, [5d^2] 8s^1, [5d^5] 7d^1, [4f^12] 6g^1, [5p^4] 6f^1, [5p^6] 10p^1, [5s^2] 9s^1, [5p^6] 8d^1, [5p^4] 7f^1, [5s^1] 11p^1, [4d^5] 7g^1, [4f^5] 10s^1, [4f^13] 9d^1, [4f^7] 12p^1, [4d^5] 8f^1, [4f^7] 11s^1, [4f^4] 8g^1, [4d^7] 13p^1, [4f^1] 10d^1, [4f^9] 12s^1, [4d^6] 9g1, (The following basis functions were added in the cases explicitly noted below: [4f^3] 11d^1, [4p^4] 10g^1, [4d^2] 9f^1, [4p^6] 11g^1, [4f^5] 12d^1, [4f^10] 14p^1, [4d^9] 13s^1, [4f^12] 15p^1, [3d^3] 10f^1, [4d^7] 13d^1 ). where 6h,7h,8h,... and 7i,8i,9i,... functions are derived from the "non-diagonalized" 5g,6g,7g,... ones by multipling on r and r^2. Then functions are "diagonalized" in 5d^10 HF field. The following transitions are considered: 5d^10 6s^1 (J=1/2) --> 5d^10 (J=0) 5d^10 6s^1 (J=1/2) --> 5d^10 6p^1 (J=1/2) 5d^10 6s^1 (J=1/2) --> 5d^10 6p^1 (J=3/2) 5d^10 6s^2 (J=0) --> 5d^10 6s^1 (J=1/2) 5d^10 6s^2 (J=0) --> 5d^10 6s^1 6p^1 (J=0) 5d^10 6s^2 (J=0) --> 5d^10 6s^1 6p^1 (J=1) 5d^10 6s^2 (J=0) --> 5d^10 6s^1 6p^1 (J=2) 5d^10 6s^2 (J=0) --> 5d^10 6s^1 6p^1 (J=1) All numbers are in cm-1. Transition energies from all-electron Dirac-Coulomb calculations (point nucleus) s-basis sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 12e-RCC 142634 149636 149779 150075 48387 51966 51306 51491 56551 60667 60238 60449 78350 83393 83573 83834 32908 37627 37042 37207 34762 39361 38823 38993 39134 43836 43483 43676 51979 54948 54633 54829 18e-RCC 138940 143593 150508 150663 150996 47743 49240 52437 51803 52010 55234 57434 61281 60881 61120 73069 78829 83949 84129 84421 32573 33508 37937 37357 37540 34223 35375 39709 39176 39365 37854 39782 44304 43959 44176 50566 52576 55462 55158 55379 20e-RCC 138851 143206 150155 150331 150661 47662 48885 52122 51488 51692 55162 57096 60999 60603 60839 73005 78567 83688 83883 84171 32496 33218 37660 37077 37256 34147 35088 39438 38904 39089 37787 39505 44056 43712 43925 50523 52331 55225 54929 55146 34e-RCC 143280 150118 150782 151159 151266 48933 52109 51744 51981 52016 57149 60980 60948 61222 61279 78621 83650 84185 84509 84607 33266 37623 37265 37470 37505 35135 39402 39106 39318 39358 39555 44016 43968 44211 44269 52380 55210 55217 55469 55520 44e-RCC 151308 52077 61335 84618 37545 39397 44301 55576 Changes in the transition energies from the all-electron Dirac-Coulomb calculations (point nucleus) s-basis sp-basis spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 12e-RCC 7002 143 296 3579 -660 185 4116 -429 211 5043 180 261 4719 -585 165 4599 -538 170 4702 -353 193 2969 -315 196 959 872 884 921 853 471 497 519 883 614 643 671 479 556 556 587 600 310 315 333 613 348 353 372 648 468 476 500 597 514 525 550 18e-RCC 4653 6915 155 333 1497 3197 -634 207 2200 3847 -400 239 5760 5120 180 292 935 4429 -580 183 1152 4334 -533 189 1928 4522 -345 217 2010 2886 -304 221 -89 -387 -353 -332 -335 -81 -355 -315 -315 -318 -72 -338 -282 -278 -281 -64 -262 -261 -246 -250 -77 -290 -277 -280 -284 -76 -287 -271 -272 -276 -67 -277 -248 -247 -251 -43 -245 -237 -229 -233 20e-RCC 4355 6949 176 330 1223 3237 -634 204 1934 3903 -396 236 5562 5121 195 288 722 4442 -583 179 941 4350 -534 185 1718 4551 -344 213 1808 2894 -296 217 74 -37 451 498 48 -13 256 289 53 -19 345 383 54 -38 302 338 48 -37 188 214 47 -36 202 229 50 -40 256 286 49 -15 288 323 34e-RCC 6838 664 377 107 3176 -365 237 35 3831 -32 274 57 5029 535 324 98 4357 -358 205 35 4267 -296 212 40 4461 -48 243 58 2830 7 252 51 149 96 113 109 75 79 90 107 44e-RCC Transition energies from 52e-GRECP calculations (num) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC 142611 149648 149794 150088 48386 51973 51315 51500 56548 60679 60252 60462 78336 83401 83582 83843 32900 37632 37049 37213 34755 39367 38830 39000 39126 43845 43493 43686 51974 54955 54641 54836 18e-RCC 143569 150536 150690 151023 49229 52447 51814 52020 57422 61298 60899 61137 78817 83970 84150 84442 33495 37947 37367 37549 35363 39720 39188 39376 39770 44320 43975 44191 52569 55477 55173 55393 20e-RCC 143193 150193 150369 150699 48886 52145 51512 51715 57095 61030 60635 60869 78563 83716 83911 84199 33214 37680 37098 37276 35085 39460 38926 39110 39503 44082 43738 43951 52333 55250 54954 55170 34e-RCC 143258 150162 150838 151217 48928 52134 51773 52012 57142 61013 60987 61263 78611 83684 84228 84553 33255 37647 37291 37497 35126 39426 39133 39347 39546 44047 44001 44246 52377 55238 55252 55505 44e-RCC 151359 52115 61383 84655 37575 39429 44339 55614 Absolute errors from 52e-GRECP calculations (num) with respect to the all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC -23 12 15 13 -1 7 9 9 -3 12 14 13 -14 8 9 9 -8 5 7 6 -7 6 7 7 -8 9 10 10 -5 7 8 7 18e-RCC -24 28 27 27 -11 10 11 10 -12 17 18 17 -12 21 21 21 -13 10 10 9 -12 11 12 11 -12 16 16 15 -7 15 15 14 20e-RCC -13 38 38 38 1 23 24 23 -1 31 32 30 -4 28 28 28 -4 20 21 20 -3 22 22 21 -2 26 26 26 2 25 25 24 34e-RCC -22 44 56 58 -5 25 29 31 -7 33 39 41 -10 34 43 44 -11 24 26 27 -9 24 27 29 -9 31 33 35 -3 28 35 36 44e-RCC 51 38 48 37 30 32 38 38 Transition energies from 34e-GRECP calculations (gsf) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC 142424 149450 149640 149946 48346 51886 51277 51479 56487 60576 60197 60425 78212 83279 83487 83754 32828 37535 36987 37163 34680 39270 38770 38951 39038 43743 43426 43632 51900 54875 54606 54817 18e-RCC 143383 150321 150524 150871 49137 52314 51721 51944 57319 61155 60798 61055 78708 83849 84061 84361 33404 37827 37277 37472 35269 39602 39100 39302 39669 44201 43888 44118 52485 55383 55122 55359 20e-RCC 143072 150046 150266 150610 48859 52073 51478 51699 57058 60949 60593 60849 78500 83647 83869 84166 33176 37613 37058 37249 35044 39395 38888 39087 39455 44017 43701 43929 52299 55208 54952 55187 34e-RCC 143782 150475 151298 151660 49244 52326 52013 52247 57552 61280 61322 61593 79000 83963 84621 84934 33566 37831 37535 37737 35447 39626 39396 39605 39916 44296 44327 44568 52741 55505 55593 55841 Absolute errors from 34e-GRECP calculations (gsf) with respect to the all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC -210 -186 -139 -129 -41 -80 -29 -12 -64 -91 -41 -24 -138 -114 -86 -80 -80 -92 -55 -44 -82 -91 -53 -42 -96 -93 -57 -44 -79 -73 -27 -12 18e-RCC -210 -187 -139 -125 -103 -123 -82 -66 -115 -126 -83 -65 -121 -100 -68 -60 -104 -110 -80 -68 -106 -107 -76 -63 -113 -103 -71 -58 -91 -79 -36 -20 20e-RCC -134 -109 -65 -51 -26 -49 -10 7 -38 -50 -10 10 -67 -41 -14 -5 -42 -47 -19 -7 -44 -43 -16 -2 -50 -39 -11 4 -32 -17 23 41 34e-RCC 502 357 516 501 311 217 269 266 403 300 374 371 379 313 436 425 300 208 270 267 312 224 290 287 361 280 359 357 361 295 376 372 Transition energies from 20e-GRECP calculations (gsf) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC 142457 149441 149618 149937 48353 51847 51237 51448 56500 60553 60175 60411 78245 83320 83523 83797 32843 37513 36958 37137 34696 39257 38750 38935 39059 43747 43426 43634 51922 54911 54625 54839 18e-RCC 143418 150322 150506 150867 49144 52311 51711 51949 57333 61163 60804 61076 78741 83895 84093 84399 33418 37837 37272 37473 35285 39620 39103 39311 39690 44232 43908 44145 52507 55435 55149 55393 20e-RCC 143108 150033 150244 150603 48867 52050 51458 51695 57073 60936 60590 60861 78534 83685 83900 84203 33191 37609 37047 37245 35061 39398 38886 39091 39478 44033 43717 43951 52321 55247 54975 55217 Absolute errors from 20e-GRECP calculations (gsf) with respect to the all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis 12e-RCC -177 -195 -161 -138 -34 -119 -69 -43 -51 -114 -63 -38 -105 -73 -50 -37 -65 -114 -84 -70 -66 -104 -73 -58 -75 -89 -57 -42 -57 -37 -8 10 18e-RCC -175 -186 -157 -129 -96 -126 -92 -61 -101 -118 -77 -44 -88 -54 -36 -22 -90 -100 -85 -67 -90 -89 -73 -54 -92 -72 -51 -31 -69 -27 -9 14 20e-RCC -98 -122 -87 -58 -18 -72 -30 3 -23 -63 -13 22 -33 -3 17 32 -27 -51 -30 -11 -27 -40 -18 2 -27 -23 5 26 -10 22 46 71 Transition energies for spdfgh-basis all-el. all-el. 52-el. 34-el. 34-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP GRECP GRECP GRECP RECP en.-adj. PP nucl. nucl. num. num. gsf num. gsf Ross Haussermann SCF 138258.6 138340.2 138344.5 138339.5 138340.3 138365.1 138364.3 138735.4 138153.6 (DF or 47926.9 48004.3 48009.0 48020.6 48021.0 48034.7 48034.0 48275.9 47187.9 HF) 55862.1 55943.1 55947.4 55954.2 55955.5 55975.2 55974.2 56272.2 56529.2 68934.1 68989.3 68990.3 68966.2 68966.0 68992.5 68991.4 69207.2 68785.5 26415.9 26478.3 26477.2 26455.7 26455.9 26469.7 26468.2 26662.7 25811.1 34196.6 34256.3 34257.6 34246.6 34246.6 34263.3 34262.0 34453.3 33651.6 32651.5 32716.8 32716.4 32686.4 32687.2 32708.1 32706.3 32940.7 33064.5 43204.6 43260.3 43262.2 43249.5 43249.9 43272.9 43271.6 43474.6 43330.9 20e-RCC 150577 150661 150699 150610 150610 150594 150603 151379 150776 51614 51692 51715 51698 51699 51693 51695 52125 50918 60758 60839 60869 60847 60849 60859 60861 61384 61804 84115 84171 84199 84167 84166 84195 84203 84641 84141 37194 37256 37276 37248 37249 37240 37245 37615 36592 39027 39089 39110 39086 39087 39086 39091 39462 38673 43861 43925 43951 43928 43929 43946 43951 44359 44541 55088 55146 55170 55186 55187 55215 55217 55552 55349 34e-RCC 151074 151159 151217 151659 151660 51903 51981 52012 52245 52247 61140 61222 61263 61592 61593 84452 84509 84553 84934 84934 37407 37470 37497 37736 37737 39255 39318 39347 39604 39605 44146 44211 44246 44567 44568 55410 55469 55505 55839 55841 Absolute errors for spdfgh-basis with respect to the all-electron Dirac-Coulomb calculations (point nucleus) all-el. all-el. 52-el. 34-el. 34-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP GRECP GRECP GRECP RECP en.-adj. PP nucl. nucl. num. num. gsf num. gsf Ross Haussermann SCF -82 0 4 -1 0 25 24 395 -187 (DF or -77 0 5 16 17 30 30 272 -816 HF) -81 0 4 11 12 32 31 329 586 -55 0 1 -23 -23 3 2 218 -204 -62 0 -1 -23 -22 -9 -10 184 -667 -60 0 1 -10 -10 7 6 197 -605 -65 0 0 -30 -30 -9 -10 224 348 -56 0 2 -11 -10 13 11 214 71 20e-RCC -84 0 38 -51 -51 -67 -58 718 115 -78 0 23 6 7 1 3 433 -774 -81 0 30 8 10 20 22 545 965 -56 0 28 -4 -5 24 32 470 -30 -62 0 20 -8 -7 -16 -11 359 -664 -62 0 21 -3 -2 -3 2 373 -416 -64 0 26 3 4 21 26 434 616 -58 0 24 40 41 69 71 406 203 34e-RCC -85 0 58 500 501 -78 0 31 264 266 -82 0 41 370 371 -57 0 44 425 425 -63 0 27 266 267 -63 0 29 286 287 -65 0 35 356 357 -59 0 36 370 372 Transition energies from all-electron Dirac-Coulomb calculations (point nucleus) Eliav Exper. AE-RCC1 finite finite finite nucl. nucl. finite point nucl. 10s,12p, 13s,15p, nucl. nucl. [25,21,20, 9d,8f,7g 13d,10f,11g 15,10,6] -basis -basis 34e-RCC 151280. 151200 150954 151134 151074 151159 spdfgh- 51485. 52030 51850 51946 51903 51981 basis 60608. 61269 61058 61186 61140 61222 84184.1 84521 84291 84493 84452 84509 37645.080 37453 37341 37408 37407 37470 39412.300 39302 39184 39254 39255 39318 44042.977 44190 44059 44143 44146 44211 54068.781 55453 55282 55360 55410 55469 Absolute errors from all-electron Dirac-Coulomb calculations (point nucleus) with respect to the experimental data Eliav Exper. AE-RCC1 finite finite finite nucl. nucl. finite point nucl. 10s,12p, 13s,15p, nucl. nucl. [25,21,20, 9d,8f,7g 13d,10f,11g 15,10,6] -basis -basis 34e-RCC 0 -80 -326 -146 -206 -121 spdfgh- 0 545 365 461 418 496 basis 0 661 450 578 532 614 0 337 107 309 268 325 0 -192 -304 -237 -238 -175 0 -110 -228 -158 -157 -94 0 147 16 100 103 168 0 1384 1213 1291 1341 1400 Transition energies for ...,10s,12p,9d,8f,7g-basis from all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 34e-RCC 143260 150117 150706 151038 151132 48920 52109 51723 51929 51953 57133 60978 60900 61140 61185 78446 83572 84050 84348 84437 33152 37582 37213 37403 37430 35024 39362 39050 39248 39278 39446 43980 43897 44124 44172 52206 55130 55109 55341 55382 12e-RCC 18e-RCC 20e-RCC 34e-RCC 44e-RCC spdfgh-basis 150025 150943 150606 151038 151173 51476 51984 51666 51929 52013 60425 61085 60804 61140 61238 83712 84308 84054 84348 84450 37150 37487 37203 37403 37474 38936 39313 39036 39248 39321 43617 44121 43869 44124 44206 54743 55295 55059 55341 55437 Changes in the transition energies for ...,10s,12p,9d,8f,7g-basis from the all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis spdfghi-basis 34e-RCC 6857 589 332 94 3189 -386 206 24 3845 -78 240 45 5126 478 298 89 4430 -369 190 27 4338 -312 198 30 4534 -83 227 48 2924 -21 232 41 12e-RCC 18e-RCC 20e-RCC 34e-RCC 44e-RCC spdfgh-basis 918 -337 432 135 508 -318 263 84 660 -281 336 98 596 -254 294 102 337 -284 200 71 377 -277 212 73 504 -252 255 82 552 -236 282 96 Transition energies for ...,10s,12p,9d,8f,7g-basis all-el. all-el. 34-el. 20-el. finite point GRECP GRECP nucl. nucl. gsf gecp 34e-RCC 150954 151038 151495 spdfgh-basis 51850 51929 52178 61058 61140 61488 84291 84348 84744 37341 37403 37649 39184 39248 39512 44059 44124 44454 55282 55341 55690 20e-RCC 150522 150606 150554 150575 spdfgh-basis 51589 51666 51666 51684 60723 60804 60811 60844 83998 84054 84050 84108 37141 37203 37186 37210 38974 39036 39025 39057 43805 43869 43867 43916 55000 55059 55092 55159 18e-RCC 150943 150846 spdfgh-basis 51984 51941 61085 61063 84308 84312 37487 37441 39313 39281 44121 44113 55295 55342 12e-RCC 150025 149908 spdfgh-basis 51476 51444 60425 60402 83712 83689 37150 37094 38936 38893 43617 43591 54743 54778 Absolute errors for the ...,10s,12p,9d,8f,7g-basis with respect to the all-electron Dirac-Coulomb calculations (point nucleus) all-el. all-el. 34-el. 20-el. finite point GRECP GRECP nucl. nucl. gsf gecp 34e-RCC -84 0 457 spdfgh-basis -79 0 249 -82 0 348 -57 0 396 -62 0 246 -64 0 264 -65 0 330 -59 0 349 20e-RCC -84 0 -52 -31 spdfgh-basis -77 0 0 18 -81 0 7 40 -56 0 -4 54 -62 0 -17 7 -62 0 -11 21 -64 0 -2 47 -59 0 33 100 18e-RCC 0 -97 spdfgh-basis 0 -43 0 -22 0 4 0 -46 0 -32 0 -8 0 47 12e-RCC 0 -117 spdfgh-basis 0 -32 0 -23 0 -23 0 -56 0 -43 0 -26 0 35 Transition energies for ...,13s,15p,13d,10f,11g-basis from all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis 34e-RCC 143305 150173 150823 151219 48944 52136 51763 52025 57162 61010 60973 61269 78644 83697 84223 84550 33265 37639 37261 37471 35133 39416 39101 39318 39547 44029 43962 44209 52335 55189 55159 55419 12e-RCC 18e-RCC 20e-RCC 34e-RCC spdfgh-basis 150132 151055 150720 151219 51515 52051 51734 52025 60476 61163 60883 61269 83885 84466 84215 84550 37208 37545 37260 37471 38992 39369 39091 39318 43675 44177 43925 44209 54769 55328 55095 55419 Changes in the transition energies for ...,13s,15p,13d,10f,11g-basis from the all-electron Dirac-Coulomb calculations (point nucleus) spd-basis spdf-basis spdfg-basis spdfgh-basis 34e-RCC 6868 650 396 3192 -373 262 3848 -37 296 5053 526 327 4374 -378 210 4283 -315 217 4482 -67 247 2854 -30 260 12e-RCC 18e-RCC 20e-RCC 34e-RCC spdfgh-basis 923 -335 499 536 -317 291 687 -280 386 581 -251 335 337 -285 211 377 -278 227 502 -252 284 559 -233 324 Transition energies for ...,13s,15p,13d,10f,11g-basis all-el. all-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP RECP en.-adj. PP nucl. nucl. gsf num. Ross Haussermann 34e-RCC 151134 151219 spdfgh-basis 51946 52025 61186 61269 84493 84550 37408 37471 39254 39318 44143 44209 55360 55419 20e-RCC 150636 150720 150662 150653 151449 150832 spdfgh-basis 51656 51734 51725 51723 52162 50938 60802 60883 60894 60892 61422 61834 84159 84215 84251 84243 84697 84196 37197 37260 37250 37244 37623 36594 39029 39091 39095 39090 39469 38675 43860 43925 43953 43947 44362 44544 55036 55095 55174 55173 55511 55324 18e-RCC 151055 150926 spdfgh-basis 52051 51979 61163 61109 84466 84448 37545 37479 39369 39317 44177 44148 55328 55351 12e-RCC 150132 149981 spdfgh-basis 51515 51461 60476 60427 83885 83837 37208 37135 38992 38931 43675 43628 54769 54782 Absolute errors for the ...,13s,15p,13d,10f,11g-basis with respect to the all-electron Dirac-Coulomb calculations (point nucleus) all-el. all-el. 20-el. 20-el. 20-el. 20-el. finite point GRECP GRECP RECP en.-adj. PP nucl. nucl. gsf num. Ross Haussermann 34e-RCC -85 0 spdfgh-basis -79 0 -83 0 -57 0 -63 0 -64 0 -66 0 -59 0 20e-RCC -84 0 -58 -67 729 112 spdfgh-basis -78 0 -9 -11 428 -796 -81 0 11 9 539 951 -56 0 36 28 482 -19 -63 0 -10 -16 363 -666 -62 0 4 -1 378 -416 -65 0 28 22 437 619 -59 0 79 78 416 229 18e-RCC 0 -129 spdfgh-basis 0 -72 0 -54 0 -18 0 -66 0 -52 0 -29 0 23 12e-RCC 0 -151 spdfgh-basis 0 -54 0 -49 0 -48 0 -73 0 -61 0 -47 0 13 Transition energies for ...,4f,5s,5p shells frozen from 6s^2 state from all-electron Dirac-Coulomb calculations (point nucleus) 12e-RCC 18e-RCC 20e-RCC 34e-RCC spdfgh-basis 150281 151020 150667 151161 51593 52016 51695 51982 60558 61129 60843 61223 83957 84439 84176 84510 37269 37545 37259 37471 39063 39372 39092 39319 43760 44186 43929 44213 54886 55389 55150 55470 Changes in the transition energies for the ...,4f,5s,5p shells frozen from 6s^2 state from all-electron Dirac-Coulomb calculations (point nucleus) 12e-RCC 18e-RCC 20e-RCC 34e-RCC spdfgh-basis 739 -353 494 423 -321 287 571 -286 380 482 -263 334 276 -286 212 309 -280 227 426 -257 284 503 -239 320 Transition energies for 20e-RCC and spdfg-basis all-el. 20-el. 20-el. 20-el. 52-el. 34-el. point GRECP RECP en.-adj. PP GRECP GRECP nucl. gsf Ross Haussermann num gsf [1,3,1,1,1] 149487 148798 150138 149566 149511 149332 51093 50543 51496 50394 51107 51054 59984 59409 60474 60908 60001 59934 83033 82706 83494 83024 83056 82950 36820 36363 37197 36245 36836 36752 38619 38178 39005 38276 38636 38554 43324 42896 43758 43941 43343 43258 54509 54171 54879 54713 54523 54472 [3,5,3,3,3] 150227 150157 150919 150304 150258 150146 51431 51402 51844 50633 51453 51414 60526 60518 61043 61452 60553 60510 83726 83758 84183 83696 83748 83699 37007 36980 37359 36337 37025 36974 38831 38818 39195 38405 38849 38802 43627 43640 44048 44222 43649 43604 54790 54855 55189 54983 54811 54801 [6,7,5,4,5] 150331 150244 151025 150443 150369 150266 51488 51458 51891 50703 51512 51478 60603 60590 61117 61551 60635 60593 83883 83900 84342 83853 83911 83869 37077 37047 37420 36408 37098 37058 38904 38886 39260 38482 38926 38888 43712 43717 44128 44317 43738 43701 54929 54975 55315 55119 54954 54952 [7,9,8,6,7] 150376 150316 151106 150500 150414 150327 51509 51497 51932 50723 51533 51509 60629 60636 61164 61581 60660 60632 83925 83962 84411 83915 83953 83922 37077 37069 37441 36421 37098 37065 38903 38907 39280 38495 38925 38896 43710 43738 44148 44331 43736 43709 54873 54948 55286 55099 54897 54910 Absolute errors for 20e-RCC and spdfg-basis with respect to the all-electron Dirac-Coulomb calculations (point nucleus) all-el. 20-el. 20-el. 20-el. 52-el. 34-el. point GRECP RECP en.-adj. PP GRECP GRECP nucl. gsf Ross Haussermann num gsf [1,3,1,1,1] 0 -689 651 79 24 -155 0 -550 403 -699 14 -39 0 -575 490 924 17 -50 0 -327 461 -9 23 -83 0 -457 377 -575 16 -68 0 -441 386 -343 17 -65 0 -428 434 617 19 -66 0 -338 370 204 14 -37 [3,5,3,3,3] 0 -70 692 77 31 -81 0 -29 413 -798 22 -17 0 -8 517 926 27 -16 0 32 457 -30 22 -27 0 -27 352 -670 18 -33 0 -13 364 -426 18 -29 0 13 421 595 22 -23 0 65 399 193 21 11 [6,7,5,4,5] 0 -87 694 112 38 -65 0 -30 403 -785 24 -10 0 -13 514 948 32 -10 0 17 459 -30 28 -14 0 -30 343 -669 21 -19 0 -18 356 -422 22 -16 0 5 416 605 26 -11 0 46 386 190 25 23 [7,9,8,6,7] 0 -60 730 124 38 -49 0 -12 423 -786 24 0 0 7 535 952 31 3 0 37 486 -10 28 -3 0 -8 364 -656 21 -12 0 4 377 -408 22 -7 0 28 438 621 26 -1 0 75 413 226 24 37 Transition energies for 34e-RCC and spdfg-basis all-el. 34-el. 52-el. point GRECP GRECP nucl. gsf num [1,3,1,1,1] 149547 149524 149566 51140 51181 51151 60034 60082 60049 83082 83110 83100 36865 36884 36878 38664 38688 38678 43371 43404 43387 54553 54609 54564 [3,5,3,3,3] 150620 150965 150647 51704 51910 51725 60849 61128 60876 83991 84298 84010 37223 37424 37240 39053 39268 39070 43877 44140 43897 55054 55335 55074 [6,7,5,4,5] 150782 151298 150838 51744 52013 51773 60948 61322 60987 84185 84621 84228 37265 37535 37291 39106 39396 39133 43968 44327 44001 55217 55593 55252 [7,9,8,6,7] 150823 151381 150884 51763 52046 51792 60973 61371 61013 84223 84694 84269 37261 37545 37288 39101 39407 39129 43962 44345 43998 55159 55565 55196 Absolute errors for 34e-RCC and spdfg-basis with respect to the all-electron Dirac-Coulomb calculations (point nucleus) all-el. 34-el. 52-el. point GRECP GRECP nucl. gsf num [1,3,1,1,1] 0 -23 19 0 41 11 0 48 15 0 28 18 0 19 13 0 24 14 0 33 16 0 56 11 [3,5,3,3,3] 0 345 27 0 206 21 0 279 27 0 307 19 0 201 17 0 215 17 0 263 20 0 281 20 [6,7,5,4,5] 0 516 56 0 269 29 0 374 39 0 436 43 0 270 26 0 290 27 0 359 33 0 376 35 [7,9,8,6,7] 0 558 61 0 283 29 0 398 40 0 471 46 0 284 27 0 306 28 0 383 36 0 406 37 Transition energies for 34e-RCC and spdfgh-basis from all-electron Dirac-Coulomb calculations (point nucleus) 6S from 6s^1 6S from 6s^2 6S from 6s^2 4F..5D,6S from 6s^2 6S,6P from 6s^1 6p^1 6P from 6p^1 6P from [6s^1] 6p^1 6P from [6s^1] 6p^1 (not unitary transf.) 151159 151159 151159 151522 151132 51981 51981 51981 52154 52055 61222 61222 61222 61442 61316 84509 85225 85225 85379 84840 37470 37961 37347 37738 37046 39318 39810 39156 39556 38851 44211 44721 43979 44396 43659 55469 56113 54502 54943 54036 Absolute errors for 34e-RCC and spdfgh-basis from all-electron Dirac-Coulomb calculations (point nucleus) with respect to the calculation with 6S from 6s^1 6S from 6s^1 6S from 6s^2 6S from 6s^2 4F..5D,6S from 6s^2 6S,6P from 6s^1 6p^1 6P from 6p^1 6P from [6s^1] 6p^1 6P from [6s^1] 6p^1 (not unitary transf.) 0 0 0 363 -27 0 0 0 173 74 0 0 0 220 94 0 716 716 870 331 0 491 -123 268 -424 0 492 -162 238 -467 0 510 -232 185 -552 0 644 -967 -526 -1433