############################################################################ small (92e) core semilocal relativistic PP for E115 (eka-Bi) optimized for the "valence" (6d7s7p) shells Aces II/CFOUR format is assumed the same definition of effective SO operator is used by Columbus, NWChem, Gaussian codes ############################################################################ * e114 gatchina * ncore= 92 lmax= 4 lsomax= 4 # coefficient r^n exponent g -42.35271636304878 1 493.8499438894150 121.8181659409121 1 366.9444399075878 -94.53340000347691 1 274.4263509901465 -21.55880596923110 1 48.54482433879470 -11.65561363951406 1 20.09673326649570 -15.54363693050590 1 7.114345509400087 -6.164431039333920 1 3.013529179179115 -0.7890272786226546 1 1.479601380533980 -0.4120201167875592E-002 1 0.4661300314907663 -0.9692368932234796E-004 1 0.2659878508742974E-001 0.9470864003619656E-006 1 0.9020713428523527E-003 0.1141972011661774E-004 2 0.3457270952695268E-001 s-g 10.000000000000000 0 87.53442422880744 169.3747996054035 1 38.08517378398186 -84.73250549341856 1 2.153770749492101 1723.449169771509 2 12.82641098622774 -2885.971443666258 2 9.259486889027938 2968.223293435760 2 6.753366132702691 -1368.990478834385 2 4.917528924432109 466.1920287528137 2 3.539776182472130 20.12813961840618 2 1.839247175039771 -0.1517256501739837 2 0.7371965736887641 p-g 9.000000000000000 0 0.2854793054540485E-001 79.03720574767719 1 93.44887350404980 -127.1788437201482 1 60.70071051946438 128.3638125111059 1 39.90743998452089 -248.5506196641354 2 23.64662047609279 354.2584713699580 2 16.06610037834381 -97.38089196868987 2 10.43613781479376 -6.441159403152596 2 6.396203059907008 153.7225480314241 2 3.889718299559277 -94.82171170028732 2 2.366023583184222 34.82102066694824 2 1.428648553510376 -24.90511629758703 2 0.9050452137990600 7.849991138807809 2 0.5716818650964491 -5.647848234833873 2 0.3776710430733947 -1.069730242075437 2 0.1250212314103958 -0.3346091956675323 2 0.5394919607171178E-001 -0.9072851617650457E-001 2 0.3423871571699957E-001 -0.7504936825036168E-002 2 0.2171979807734479E-001 0.7029288243394216E-003 2 0.1362511326501646E-001 d-g 7.000000000000000 0 1.321835397457465 26.75152251039947 1 111.1948241496072 29.40567431839615 1 25.03153302192971 -74.80167578894140 1 8.983886709259723 273.0626092210678 1 6.257338987864708 -387.7958906801355 1 4.470390857308546 273.5469602276776 1 3.198966174200064 -63.47940097321595 1 1.959633568314409 10.09163636398114 1 1.037709777043963 -4.988663262536207 1 0.2878912312475562 2.868885387782242 2 0.3527175076209720 0.2000939476282326E-001 2 0.1254990412735578 -0.2201835811277419E-002 2 0.5952090471192883E-001 0.2147550761719685E-003 2 0.2841392838230997E-001 -0.6963159790096540E-005 2 0.1357820402545468E-001 -27.21050064052452 2 6.717797303099934 59.38530866447636 2 4.803203550402086 -53.05328413034831 2 3.392317552740195 22.89618246294849 2 2.259751071534106 -6.786676178111429 2 1.493013028301118 1.723387525903649 2 1.023599230327604 -0.2438653458709581 2 0.7032485346721701 f-g 4.000000000000000 0 35.28709223780021 -91.65305030829040 1 3.980352867359844 184.7465139193228 1 1.360238419090557 -183.5091980289435 2 2.004777069513564 -68.22811410189024 2 1.296167930948567 1.777366797763534 2 0.9047328984674270 0.3964732761283507E-003 2 0.1324195273773209 * p-SpinOrbit 13.21736737877489 1 93.4488735040 -6.42933673901502 1 60.7007105195 -6.59476614387520 1 39.9074399845 303.43967033366926 2 23.6466204761 -599.78460205916053 2 16.0661003783 659.73641871332927 2 10.4361378148 -520.04499053925940 2 6.3962030599 296.92421695090371 2 3.8897182996 -103.50497902244372 2 2.3660235832 37.18058689242730 2 1.4286485535 -14.31439769259964 2 0.9050452138 4.48681250478777 2 0.5716818651 -0.96280801948768 2 0.3776710431 0.05020467406370 2 0.1250212314 -0.02830270809403 2 0.0539491961 0.02024477575137 2 0.0342387157 -0.00714670944073 2 0.0217197981 0.00111047277538 2 0.0136251133 d-SpinOrbit -0.15391248536763 1 111.1948241496 0.41594177059216 1 25.0315330219 -4.83295407529122 1 8.9838867093 9.10822769753268 1 6.2573389879 -1.18433281336584 1 4.4703908573 -9.59730033179440 1 3.1989661742 7.97552303554257 1 1.9596335683 -2.99113137060031 1 1.0377097770 1.53666626267095 1 0.2878912312 -0.88985637738742 2 0.3527175076 -0.00484241006487 2 0.1254990413 0.00014635828576 2 0.0595209047 0.00009673346972 2 0.0284139284 -0.00002501975999 2 0.0135782040 -0.37509865158608 2 6.7177973031 -1.04063639096930 2 4.8032035504 2.69019816071195 2 3.3923175527 -2.31233918783509 2 2.2597510715 1.14158399696421 2 1.4930130283 -0.38566443960660 2 1.0235992303 0.06747061613993 2 0.7032485347 f-SpinOrbit 0.47740543359292 1 3.9803528674 -0.51885234541260 1 1.3602384191 -0.39501030303238 2 2.0047770695 0.93423677249146 2 1.2961679309 -0.12301123147855 2 0.9047328985 0.00007051080210 2 0.1324195274 g-SpinOrbit 3.17469226969469 1 493.8499438894 -11.75121943304066 1 366.9444399076 10.28238832491625 1 274.4263509901 0.36807680422428 1 48.5448243388 -0.08709414812492 1 20.0967332665 0.07875334808258 1 7.1143455094 -0.00229698739059 1 3.0135291792 -0.01640469024010 1 1.4796013805 -0.00013805347810 1 0.4661300315 0.00003862878355 1 0.0265987851 0.00000029520627 1 0.0009020713 -0.00000759269735 2 0.0345727095 * ########################################################################### RDFT uncontracted basis set for E115 to be used with the full (spin-dependent) or scalar version of small (92e) core semilocal relativistic PP optimized for the "valence" (6d7s7p) shells (see above) ########################################################################### s p d f 6.221 5.3210 4.0484 1.8500 5.652 4.1925 1.39350 0.7100 2.0184 1.75189 0.65626 0.2500 0.8848 0.82056 0.29677 0.3426 0.30781 0.12221 0.15094 0.13264 0.05000 0.06500 0.052565 0.02500 0.020000 ############################################################################