# RCS ##################################################################### # $Id: br,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: br,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:08:22 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:00:38 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR BROMINE # (fully optimized) # ############################################################################### # HF limit : E(2P) = -2572.4413 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Br(2P) in symmetry I: # a = 24/25 b = 24/25 ############################################################################### # * br SV # br (14s10p5d) / [5s4p2d] {63311/5311/41} # optimized for atomic ground state Br(2P) # SCF energy is -2572.0704481746 a.u. (virial theorem = 1.999999995) # A. Schaefer, Feb. 92 * 6 s 113286.38776 .14283037779E-02 17009.626303 .10950417496E-01 3870.1842567 .54421006604E-01 1093.0357227 .19047907695 356.39721797 .39024642737 123.12539643 .30814432514 3 s 236.74084007 -.11228065671 28.468661070 .64775962312 11.883443722 .44235575986 3 s 21.269633312 -.22642576323 3.6129226841 .73823712008 1.6626648969 .42683868694 1 s .34823793232 1.0000000000 1 s .13019031394 1.0000000000 5 p 1560.2801881 .87166669072E-02 368.47859205 .66243637420E-01 117.22978849 .26495610385 42.648909248 .53839160587 16.087225096 .36579387888 3 p 8.6352810058 .34248787366 3.5613665502 .57500678213 1.5292626609 .24330394172 1 p .53064294848 1.0000000000 1 p .15702758965 1.0000000000 4 d 104.85518642 .22650147581D-01 30.281143688 .13455483230 10.651394267 .36474454537 3.8699456233 .49044587056 1 d 1.3240876762 .27137289040 * br SVP * -> br SV -> br P * br DZ # br (14s11p5d) / [8s6p2d] {62111111/331211/41} # optimized for atomic ground state Br(2P) # SCF energy is -2572.3216875618 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 * 6 s 646312.41039 .20844173405E-03 96873.038900 .16169556764E-02 22048.967574 .84224934763E-02 6248.3557482 .34360876797E-01 2048.7467977 .11206361063 754.70826963 .27360431084 2 s 302.69689103 .40561279803 124.16866898 .32541501049 1 s 31.544281070 1.0000000000 1 s 14.029435981 1.0000000000 1 s 4.9416679228 1.0000000000 1 s 2.0756618020 1.0000000000 1 s .42101474441 1.0000000000 1 s .16058114367 1.0000000000 3 p 3890.7181798 .15119787124E-02 923.85869493 .12529302998E-01 300.75537085 .60405586937E-01 3 p 115.96376914 .21102288964 49.093271078 .40341288321 21.810392052 .37386481043 1 p 9.6190135611 1.0000000000 2 p 4.1341549028 .59931625011 1.7549598851 .33979400209 1 p .52801532318 1.0000000000 1 p .15604837959 1.0000000000 4 d 104.85732970 .22649313036E-01 30.280080540 .13456249533 10.651497127 .36469674660 3.8705893430 .49046476885 1 d 1.3242996938 1.0000000000 * br DZP * -> br DZ -> br P * br P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .389 1.000 * br (14s11p5d)[8s6p2d] # br (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state Br(2P) # SCF energy is -2572.3024420802 a.u. (virial theorem = 2.000000006) # H.Horn, Feb. 1992 * 6 s 646294.75348 .20615850722E-03 96870.491392 .15992401103E-02 22048.447198 .83301704881E-02 6248.2248376 .33984208261E-01 2048.6949879 .11083601701 754.68840897 .27060245768 2 s 302.69314507 .40116627703 124.16908539 .32185006029 1 s 31.545155696 1.0000000000 1 s 14.030558293 1.0000000000 1 s 4.9445931882 1.0000000000 1 s 2.0762944587 1.0000000000 1 s .41921631892 1.0000000000 1 s .15986473399 1.0000000000 6 p 4187.7661005 .14495583977E-02 992.59486294 .12150916210E-01 320.16468871 .60899199249E-01 120.59203543 .20050091516 49.519381651 .40096555550 21.294360085 .36762342122 1 p 8.8572716973 1.0000000000 1 p 3.7058435039 1.0000000000 1 p 1.5691662166 1.0000000000 1 p .46166784883 1.0000000000 1 p .14188235841 1.0000000000 4 d 104.85278127 .22652436368E-01 30.280227728 .13457615554 10.650938834 .36476907990 3.8701993365 .49041203727 1 d 1.3242287757 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Br(2P) 14s11p5d <--- # SCF energy is -2572.3589643491 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 639578.64304 -.19858218277E-03 -.62521017184E-04 .24817251320E-04 # 95865.445241 -.15413497801E-02 -.48204033024E-03 .19202998022E-03 # 21819.144946 -.80151374352E-02 -.25483418453E-02 .10107420012E-02 # 6178.7943214 -.32749796447E-01 -.10416283834E-01 .41679120068E-02 # 2015.0263260 -.10746881365 -.36525928703E-01 .14571557312E-01 # 726.97779002 -.26889454291 -.99631920528E-01 .40835824346E-01 # 283.26036013 -.42041611904 -.21412568529 .89483640824E-01 # 115.90702674 -.28378690507 -.18607863969 .87273552587E-01 # 36.123617261 -.31543813975E-01 .46284025741 -.29337473397 # 15.531703010 .74264475279E-02 .64410577345 -.56670866711 # 4.7856832909 -.27727280651E-02 .82540975742E-01 .51059421204 # 2.0816559823 .13634365146E-02 -.14965541932E-01 .74770487121 # .42027539003 -.38123492092E-03 .35278366293E-02 .42145555569E-01 # .16068974324 .16153624817E-03 -.14905432715E-02 -.10659270550E-01 # eigenvalue -490.0518044 -65.1903812 -9.8623357 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .75968178206E-05 # .58807808388E-04 # .30937689188E-03 # .12771753780E-02 # .44643998700E-02 # .12557835720E-01 # .27613801423E-01 # .27392782160E-01 # -.96412231692E-01 # -.19768709802 # .22668497065 # .52410426038 # -.68899352346 # -.53442637871 # eigenvalue -.9881384 # occupation 2.0000000 # 2p 3p 4p # 4340.3338381 .14450133457E-02 -.58200248234E-03 -.15184895252E-03 # 1028.8114737 .12130952801E-01 -.49073723043E-02 -.12564918459E-02 # 331.97344816 .60822539491E-01 -.25257827335E-01 -.66240535582E-02 # 125.14348198 .20095722074 -.86953851874E-01 -.22384000367E-01 # 51.505231641 .40477799340 -.18936351455 -.50977398102E-01 # 22.276956961 .39571424196 -.17105931150 -.41392407132E-01 # 9.3389228540 .11015313663 .23707214919 .70458528163E-01 # 4.0119665749 -.91389614465E-03 .58982646301 .22326475969 # 1.6998287325 .24821924737E-02 .31702854683 .56323615590E-01 # .47191463130 -.57412751640E-03 .17973937542E-01 -.58078825961 # .14421565556 .16896860897E-03 -.14670385986E-02 -.55080248154 # eigenvalue -58.5455164 -7.4694575 -.4525610 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.6666667 # 3d # 104.83214648 .22657923584E-01 # 30.271741881 .13459379756 # 10.648679957 .36473351563 # 3.8694361709 .49041265546 # 1.3238935342 .27137448248 # eigenvalue -3.2064812 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2P(DZ) basis=br DZ $ehtao * 2P(DZ) ehtdata (4d20.14) # SCF energy is -2572.3216875618 a.u. # 1 s eigenvalue=-.49004878507123D+03 nsaos=8 .36985187132023D+00 .69562139355035D+00 .39752007654794D-01-.16036462967080D-01 .66993944793082D-02-.28970228218078D-02 .81258388655057D-03-.34359335739288D-03 2 s eigenvalue=-.65180120390772D+02 nsaos=8 -.12610310130631D+00-.37846711001944D+00 .56087767574339D+00 .53731422058105D+00 .62775090322790D-01-.70579063206259D-02 .17956650661855D-02-.77026870424506D-03 3 s eigenvalue=-.98590440139025D+01 nsaos=8 .50547753222266D-01 .16368560081882D+00-.36316242653203D+00-.51273747813198D+00 .53699435682323D+00 .75145353318684D+00 .40799522647353D-01-.10108621074234D-01 4 s eigenvalue=-.98640692417606D+00 nsaos=8 -.15485664808877D-01-.50733695061174D-01 .11985247267291D+00 .18098194996398D+00 -.23570386374548D+00-.52734371140430D+00 .68930893252478D+00 .53533459585456D+00 1 p eigenvalue=-.58545396597353D+02 nsaos=6 -.80718565151758D-01-.89622026111427D+00-.10829085302544D+00-.38784160341001D-02 .27203056189880D-03-.61295393203622D-04 2 p eigenvalue=-.74685601227765D+01 nsaos=6 .32741474044574D-01 .40566820958504D+00-.22563069475828D+00-.87508647159274D+00 -.22008361058754D-01 .14583620637849D-02 3 p eigenvalue=-.45079853997024D+00 nsaos=6 .84219874122570D-02 .10613274951058D+00-.76868494893630D-01-.28990592051468D+00 .54551535586546D+00 .60923072073314D+00 1 d eigenvalue=-.32059197938172D+01 nsaos=2 .84856708843141D+00 .27136476014877D+00 $end