# RCS ##################################################################### # $Id: se,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: se,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:07:26 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:06:59 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR SELENIUM # (fully optimized) # ############################################################################### # HF limit : E(3P) = -2399.8676 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Se(3P) in symmetry I: # a = 15/16 b = 9/8 ############################################################################### # * se SV # se (14s10p5d) / [5s4p2d] {63311/5311/41} # optimized for atomic ground state 3P # SCF energy is -2399.5175767938 a.u. (virial theorem = 1.999999997) # A. Schaefer, Feb. 92 * 6 s 106612.20027 .14274889113E-02 16007.604701 .10943525114E-01 3642.1699707 .54374171596E-01 1028.5912993 .19018092947 335.30298888 .38913021696 115.80129154 .30620207088 3 s 222.93325020 -.11198808009 26.726257934 .64752124207 11.124501923 .44241976651 3 s 19.888520061 -.22857227762 3.3668473803 .73591359951 1.5249277839 .44330199577 1 s .29630037912 1.0000000000 1 s .11009288974 1.0000000000 5 p 1455.9068120 .88203597043E-02 343.75101831 .66875851967E-01 109.29554964 .26640578080 39.707711022 .53834928422 14.950185232 .36303281993 3 p 8.0208962094 .34153807025 3.2934649756 .57257906583 1.4058602438 .25549813222 1 p .45076123226 1.0000000000 1 p .13353413325 1.0000000000 4 d 94.494024044 .23490101098D-01 27.188185260 .13747735767D+00 9.5091567352 .36649929124D+00 3.4170516853 .48750989884D+00 1 d 1.1479590083 .27657943383D+00 * se SVP * -> se SV -> se P * se DZ # se (14s11p5d) / [8s6p2d] {62111111/331211/41} # optimized for atomic ground state 3P # SCF energy is -2399.7539361822 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 * 6 s 609461.56165 .20666334290E-03 91349.728469 .16031495925E-02 20791.844910 .83504137596E-02 5892.0009402 .34066587387E-01 1931.5795523 .11113199915 711.02173299 .27160877452 2 s 284.76563000 .40353358477 116.67280336 .32201537581 1 s 29.611379847 1.0000000000 1 s 13.118921596 1.0000000000 1 s 4.5252274573 1.0000000000 1 s 1.8747678530 1.0000000000 1 s .35857737666 1.0000000000 1 s .13617743845 1.0000000000 3 p 3656.2658173 .14714128997E-02 868.08211673 .12188231954E-01 282.38879090 .58780468899E-01 3 p 108.68249518 .22385125713 45.880428373 .42784037994 20.313633210 .39569867976 1 p 8.9138677790 1.0000000000 2 p 3.8029430087 .58895017030 1.5911663461 .34147004237 1 p .44755579009 1.0000000000 1 p .13236319065 1.0000000000 4 d 94.493793993 .23490451687E-01 27.186508933 .13749365615 9.5088741989 .36646762776 3.4175441801 .48752298742 1 d 1.1481458665 1.0000000000 * se DZP * -> se DZ -> se P * se P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .338 1.000 * se (14s11p5d)[8s6p2d] # se (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state 3P # SCF energy is -2399.7358947952 a.u. (virial theorem = 1.999999996) # H.Horn, Feb. 1992 * 6 s 609435.69454 .20547414428E-03 91345.720177 .15939286823E-02 20790.903878 .83023945117E-02 5891.7283868 .33870662192E-01 1931.4934588 .11049154254 710.99760930 .27003476203 2 s 284.76153125 .40153390846 116.67290654 .32042165177 1 s 29.612093305 1.0000000000 1 s 13.119784914 1.0000000000 1 s 4.5273148057 1.0000000000 1 s 1.8752179602 1.0000000000 1 s .35745833921 1.0000000000 1 s .13572262775 1.0000000000 6 p 3935.6372898 .14487218290E-02 932.81662027 .12135408478E-01 300.83117240 .60745543081E-01 113.27194928 .19969877020 46.483572896 .39907378964 19.973488832 .36779187236 1 p 8.2835050877 1.0000000000 1 p 3.4775963192 1.0000000000 1 p 1.4618420716 1.0000000000 1 p .40033720852 1.0000000000 1 p .12240013831 1.0000000000 4 d 94.496852489 .23490836228E-01 27.188873700 .13749319967 9.5092896388 .36651585392 3.4175558487 .48748756236 1 d 1.1481923350 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Se(3P) 14s11p5d <--- # SCF energy is -2399.7877144123 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 599125.19998 .20034229312E-03 .62899668396E-04 -.24717750926E-04 # 89802.418974 .15549880364E-02 .48487550654E-03 -.19127291540E-03 # 20439.248045 .80852258798E-02 .25637476204E-02 -.10065638823E-02 # 5788.0752721 .33026360501E-01 .10473497206E-01 -.41503531125E-02 # 1887.6449070 .10827561696 .36716263260E-01 -.14496674663E-01 # 681.05296843 .27032628608 .99916388157E-01 -.40563090161E-01 # 265.40651413 .42064673275 .21420404217 -.88539198344E-01 # 108.63047907 .28160886323 .18366911027 -.85425197915E-01 # 33.759736781 .30806594164E-01 -.46755230152 .29326278493 # 14.465002064 -.71592285549E-02 -.64146652581 .55706551152 # 4.3889511175 .26008922972E-02 -.79260267603E-01 -.52615012708 # 1.8782815910 -.12576045714E-02 .14271681644E-01 -.73203155070 # .35854957165 .34631643536E-03 -.33793347534E-02 -.38819766207E-01 # .13646455023 -.15015021061E-03 .14537924283E-02 .10502754207E-01 # eigenvalue -460.8590130 -60.6592102 -8.9223639 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.72147231114E-05 # -.55873130191E-04 # -.29373122530E-03 # -.12133094149E-02 # -.42332905650E-02 # -.11902662852E-01 # -.26021487469E-01 # -.25615773638E-01 # .91943562099E-01 # .18386906077 # -.21885534645 # -.48963817785 # .67773476351 # .52951995504 # eigenvalue -.8331260 # occupation 2.0000000 # 2p 3p 4p # 4137.3658987 .14116894718E-02 .56064417979E-03 .13650998618E-03 # 980.68540515 .11852846833E-01 .47315551402E-02 .11301719759E-02 # 316.42279048 .59503292697E-01 .24345496605E-01 .59569129023E-02 # 119.25915327 .19723365949 .84111661055E-01 .20187832739E-01 # 49.066041836 .40079216931 .18416450880 .46200033746E-01 # 21.209758880 .39947863513 .17347936816 .39399666847E-01 # 8.9441093402 .11530042818 -.21685804062 -.59323422540E-01 # 3.8227201098 .20845418771E-03 -.58502226630 -.20147878827 # 1.5879869677 .22865847818E-02 -.34155138423 -.68717764442E-01 # .40965879995 -.47646822494E-03 -.19897651547E-01 .55963530711 # .12457970056 .15183235951E-03 .26097647634E-02 .57093052023 # eigenvalue -54.2601596 -6.6526355 -.3987848 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.3333333 # 3d # 94.473337876 -.23498359806E-01 # 27.179551504 -.13752165243 # 9.5066715782 -.36648683976 # 3.4167062405 -.48747848806 # 1.1478555021 -.27656382647 # eigenvalue -2.6359437 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 3P(DZ) basis=se DZ $ehtao * 3P(DZ) ehtdata (4d20.14) # SCF energy is -2399.7539361822 a.u. # 1 s eigenvalue=-.46085658870671D+03 nsaos=8 -.37039651348596D+00-.69541766019053D+00-.39047599580940D-01 .15393893453572D-01 -.62486177985765D-02 .26715661079012D-02-.73700680448070D-03 .31912549040879D-03 2 s eigenvalue=-.60649930780960D+02 nsaos=8 -.12592664809946D+00-.37722257514783D+00 .56129727032538D+00 .53835683759906D+00 .61028970826595D-01-.70687399340527D-02 .18065978936936D-02-.78435776737452D-03 3 s eigenvalue=-.89196551027896D+01 nsaos=8 -.49972847123364D-01-.16146162800028D+00 .35895148689036D+00 .50525360754589D+00 -.54925325923828D+00-.73675359984622D+00-.37707266306693D-01 .10052755690058D-01 4 s eigenvalue=-.83199435553583D+00 nsaos=8 .14601081492962D-01 .47720917180397D-01-.11287452813911D+00-.16851249627676D+00 .22618483683312D+00 .49273928467837D+00-.67926346090413D+00-.52881572729596D+00 1 p eigenvalue=-.54260396193709D+02 nsaos=6 -.80802246678228D-01-.89762066642682D+00-.10673468174190D+00-.37353948173732D-02 .23656253977779D-03-.62256635007654D-04 2 p eigenvalue=-.66521513180541D+01 nsaos=6 -.32328960585340D-01-.40042176261554D+00 .22641614848614D+00 .87507823438385D+00 .21498236062154D-01-.22592612468854D-02 3 p eigenvalue=-.39773888567469D+00 nsaos=6 -.77580261778575D-02-.97603092211790D-01 .70738180808918D-01 .26792553345848D+00 -.53045315965365D+00-.61629340413843D+00 1 d eigenvalue=-.26357881872702D+01 nsaos=2 .84756731531623D+00 .27654558200624D+00 $end