$basis * cr TZV # cr (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -1043.3331941409 a.u. (virial theorem = 2.000000095) # R. Ahlrichs, Sept. 93 * 8 s 254477.80704 .23386945693E-03 38131.797054 .18142601800E-02 8675.2930607 .94363925721E-02 2455.0099848 .38343639367E-01 799.16217787 .12459194837 286.90021489 .29489696029 111.25413232 .41846149607 43.864152636 .21633763420 4 s 279.32669173 -.23450908111E-01 86.274732376 -.11080370027 13.555756113 .53028965842 5.6978112751 .51603516947 2 s 8.5636582615 -.38109545675 1.3988296768 1.1991591436 1 s .57288171116 1.0000000000 1 s .90096171317E-01 1.0000000000 1 s .34125885135E-01 1.0000000000 6 p 1306.4398864 .24277326185E-02 309.25311441 .19544041017E-01 98.996273963 .90651794553E-01 36.756916451 .25699279154 14.566657077 .40935504891 5.8739937432 .23729388849 3 p 22.890999695 -.28166026613E-01 3.0855001822 .56034120148 1.2132329118 .98119019650 1 p .44931680699 1.0000000000 4 d 43.720074476 .13622964026E-01 12.391242652 .78935180133E-01 4.2639442006 .23833840000 1.5525221790 .39526851122 1 d .53761929485 .41061717056 1 d .16493173074 .24440410795 * cr TZV.5D # cr (17s10p6d) / [6s3p3d] {842111/631/411} # SCF energy is -1043.2888387328 a.u. (virial theorem = 1.999999997) # optimized for atomic state Cr(5D) # R. Ahlrichs, Sept. 93 * 8 s 253660.85232 .23066652282E-03 38032.052406 .17879328367E-02 8656.7556522 .92933459688E-02 2451.0794344 .37728753285E-01 798.42749974 .12246575850 286.83784069 .28961028894 111.29538753 .41099010689 43.892621395 .21280135087 4 s 278.89827829 -.24553319302E-01 86.169063408 -.11577382720 13.580977310 .55183488277 5.7182677383 .54140302958 2 s 8.5456559965 -.23446904125 1.4138560224 .73035963156 1 s .59800383008 1.0000000000 1 s .10009400925 1.0000000000 1 s .37239900162E-01 1.0000000000 6 p 1311.8053785 .24222964979E-02 310.52596567 .19509195301E-01 99.408023508 .90568115347E-01 36.914284602 .25725208168 14.632236276 .41105916745 5.9075288378 .24016886547 3 p 22.693425753 -.28438919662E-01 3.1127382148 .55285565670 1.2402966665 .97992343436 1 p .47188473749 1.0000000000 4 d 49.993789912 .11547192018E-01 14.330979346 .69494663177E-01 4.9889329346 .22198003142 1.8672107034 .39505606400 1 d .68091434009 .42232763208 1 d .22563747419 .22240346395 * $end