# RCS ##################################################################### # $Id: f,v 1.5 1992/10/08 16:33:06 ansgar Exp $ # $Log: f,v $ # Revision 1.5 1992/10/08 16:33:06 ansgar # basis 'f (13s8p)[8s5p]' added # # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:21:19 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 14:04:02 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:13 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR FLUORINE # (fully optimized) # ############################################################################### # HF limit : E(2P) = -99.409349 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for F(2P) in symmetry I: # a = 24/25 b = 24/25 ############################################################################### # * f SV # f (7s4p) / [3s2p] {511/31} # SCF energy is -99.2796895705 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 * 5 s 2894.8325990 -.53408255515E-02 435.41939120 -.39904258866E-01 98.843328866 -.17912768038 27.485198001 -.46758090825 8.5405498171 -.44653131020 1 s 1.0654578038 1.0000000000 1 s .33247346748 1.0000000000 3 p 22.696633924 -.45212874436E-01 4.9872339257 -.23754317067 1.3491613954 -.51287353587 1 p .34829881977 1.0000000000 * f SVP * -> f SV -> f P * f DZ # f (8s4p) / [4s2p] {5111/31} # SCF energy is -99.3545187656 a.u. (virial theorem = 1.999999996) # H. Horn, Aug. 91 * 5 s 8709.5462 .13935739E-02 1307.4134 .10695073E-01 297.36441 .53389308E-01 83.602154 .19112479 26.385121 .44987537 1 s 8.6499174 1.0000000 1 s 1.5043291 1.0000000 1 s .43408405 1.0000000 3 p 22.665994 .34028872E-01 4.9760341 .17865315 1.3476543 .38497323 1 p .34775168 1.0000000 * f DZP * -> f DZ -> f P * f TZ # f (10s6p) / [6s3p] {511111/411} # SCF energy is -99.4048383121 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 20450.489 .51103495E-03 3066.9547 .39518820E-02 697.91003 .20334553E-01 197.27020 .79876480E-01 63.728343 .23775601 1 s 22.321809 1.0000000 1 s 8.1557609 1.0000000 1 s 2.2114295 1.0000000 1 s .89038567 1.0000000 1 s .30696604 1.0000000 4 p 80.218020 .63744464E-02 18.587281 .44360191E-01 5.6844581 .16880038 1.9512781 .36162979 1 p .67024114 1.0000000 1 p .21682252 1.0000000 * f TZP * -> f TZ -> f P * f P # additional d-GTO # Ref.: R. Ahlrichs 12.08.92 # depending on atomic charge, values down to 0.4 result in molecular # optimization, e.g. for Li2F. * 1 d 1.40 1.00 * f (7s3p)[3s2p] # f (7s3p) / [3s2p] {511/21} # SCF energy is -99.16808146055 a.u. (virial theorem = 1.999999990) # A. Schaefer, Jan. 92 * 5 s 2901.0015955 .53554500036E-02 436.34510928 .40017386869E-01 99.053647283 .17970629259 27.548723445 .46948504414 8.5621390958 .44955065418 1 s 1.0749915210 1.0000000000 1 s .33854056416 1.0000000000 2 p 10.554123132 .12741955418 2.1932157247 .48032204134 1 p .48018074844 1.0000000000 * f (9s5p)[5s3p] # f (9s5p) / [5s3p] {51111/311} # SCF energy is -99.3959700012 a.u. (virial theorem = 2.000000022) # H. Horn, Aug. 91 * 5 s 16378.842 .67472769E-03 2456.8546 .52102853E-02 559.14181 .26644469E-01 158.16463 .10238067 51.292008 .28657047 1 s 18.178104 1.0000000 1 s 6.7441248 1.0000000 1 s 1.3187418 1.0000000 1 s .39125349 1.0000000 3 p 43.911035 .16648135E-01 9.9304240 .10442603 2.9313662 .31702885 1 p .91434720 1.0000000 1 p .26784158 1.0000000 * f (11s7p)[6s4p] # f (11s7p) / [6s4p] {611111/4111} # SCF energy is -99.4074698159 a.u. (virial theorem = 1.999999998) # H. Horn, Sep. 91 * 6 s 48666.437524 .19486097414E-03 7293.7458716 .15118492059E-02 1659.8356438 .78827553989E-02 469.64753305 .32352717758E-01 152.45143785 .10866567332 53.973327932 .28948142800 1 s 20.017586087 1.0000000000 1 s 7.5598266207 1.0000000000 1 s 1.9766589972 1.0000000000 1 s .80003737925 1.0000000000 1 s .28738117836 1.0000000000 4 p 140.98747867 .25094308398E-02 33.153685084 .18902307102E-01 10.356725714 .81866032518E-01 3.7179529728 .22502310814 1 p 1.4016764667 1.0000000000 1 p .51911639723 1.0000000000 1 p .18228052061 1.0000000000 * f (13s8p)[8s5p] # f (13s8p) / [8s5p] {61111111/41111} # SCF energy is -99.4090463076 a.u. (virial theorem = 2.000000050) # A. Schaefer, Oct. 92 * 6 s 159499.79497 .39102571077E-04 23891.607221 .30383797417E-03 5440.0598370 .15927113559E-02 1541.5172577 .66685477037E-02 502.71601624 .23700411366E-01 181.09289017 .72329159752E-01 1 s 70.190424518 1.0000000000 1 s 28.768443450 1.0000000000 1 s 12.346513065 1.0000000000 1 s 5.4103890967 1.0000000000 1 s 1.7707869891 1.0000000000 1 s .68685359610 1.0000000000 1 s .25733258913 1.0000000000 4 p 241.15542141 .84993525669E-03 57.062488372 .68132611211E-02 18.141825764 .32003470522E-01 6.6521340126 .10367705030 1 p 2.6399926877 1.0000000000 1 p 1.0645959566 1.0000000000 1 p .41956557105 1.0000000000 1 p .15756431207 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> F(2P) 7s4p <--- # SCF energy is -99.3462183972 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 2973.4997046 -.52590584026E-02 -.12092301431E-02 # 447.25783120 -.39233645111E-01 -.93573417113E-02 # 101.57185900 -.17619356211 -.42823390798E-01 # 28.268552755 -.45719988226 -.14052491559 # 8.7349389301 -.44730688010 -.19520721834 # 1.3841118258 -.37028368038E-01 .51799309070 # .41199921824 .89840651033E-02 .60912564518 # eigenvalue -26.3659766 -1.5632256 # occupation 2.0000000 2.0000000 # 2p # 22.658300194 .44897518573E-01 # 4.9749914492 .23575465344 # 1.3466519487 .50828613121 # .34729031582 .45821884951 # eigenvalue -.7161735 # occupation 3 * 1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F(2P) 8s4p (uncontracted) <--- # SCF energy is -99.3654067407 a.u. (virial theorem = 1.999999963) # derived from Huzinaga, 8s4p, E(2P)=-99.365316 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 7089.4229 .17874554E-02 .41771301E-03 # 1064.6930 .13682952E-01 .31362595E-02 # 242.34594 .67071897E-01 .16354400E-01 # 68.373874 .22811447 .56566351E-01 # 21.951097 .46291675 .15575290 # 7.5508154 .36035809 .15997164 # 1.3541243 .25004759E-01 -.54258239 # .40017031 -.50828197E-02 -.58883978 # eigenvalue -26.3755757 -1.5638363 # occupation 2.0000000 2.0000000 # 2p # 22.660184 .44896508E-01 # 4.9759904 .23574449 # 1.3468119 .50841208 # .34721546 .45813866 # eigenvalue -.7165287 # occupation 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F(2P) 9s5p (uncontracted) <--- # SCF energy is -99.3964022689 a.u. (virial theorem = 2.000000018) # derived from Huzinaga, 9s5p, E(2P)=-99.395926 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 14846.076 .71269161E-03 -.16341763E-03 # 2227.4029 .54903794E-02 -.12936117E-02 # 507.13931 .27998299E-01 -.64348042E-02 # 143.63702 .10571953 -.26503586E-01 # 46.739576 .28590403 -.73428976E-01 # 16.766300 .44922822 -.17067515 # 6.3698736 .26608895 -.11316350 # 1.3163749 .15426033E-01 .56290684 # .39009008 -.23560882E-02 .56871367 # eigenvalue -26.3795513 -1.5686653 # occupation 2.0000000 2.0000000 # 2p # 43.906816 .16651160E-01 # 9.9297871 .10443861 # 2.9312473 .31704696 # .91433035 .48681343 # .26782530 .33527195 # eigenvalue -.7257063 # occupation 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F(2P) 10s6p (uncontracted) <--- # SCF energy is -99.4052221025 a.u. (virial theorem = 2.000000002) # derived from Huzinaga, 10s6p, E(2P)=-99.404946 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 19188.521 -.51735844E-03 -.11967105E-03 # 2877.8824 -.39981272E-02 -.92948309E-03 # 654.95056 -.20528780E-01 -.47950787E-02 # 185.26718 -.79895547E-01 -.19313339E-01 # 60.078776 -.23161105 -.60008107E-01 # 21.294442 -.43259083 -.14027610 # 7.9194714 -.34826495 -.17603906 # 2.2408880 -.42774763E-01 .17507858 # .87620779 .79341123E-02 .60481790 # .30293564 -.23954547E-02 .36648120 # eigenvalue -26.3811680 -1.5716468 # occupation 2.0000000 2.0000000 # 2p # 80.221310 .63698522E-02 # 18.587502 .44334485E-01 # 5.6845085 .16868067 # 1.9514464 .36137826 # .67027110 .44181521 # .21680644 .24361847 # eigenvalue -.7289003 # occupation 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F(2P) 11s7p (uncontracted) <--- # SCF energy is -99.4080481238 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(2P)=-99.407601 # recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111) # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s # 40274.986 .20509840E-03 .47583567E-04 # 6036.8816 .15908112E-02 .36735932E-03 # 1373.9353 .82702909E-02 .19340736E-02 # 388.97812 .33644333E-01 .78873544E-02 # 126.68270 .10948248 .27080698E-01 # 45.425796 .26990571 .71948010E-01 # 17.410719 .42451731 .15016251 # 6.8896286 .28246774 .14750516 # 1.9805660 .27786233E-01 -.25125461 # .77120851 -.48968571E-02 -.59427563 # .27865605 .16320877E-02 -.30712971 # eigenvalue -26.3822063 -1.5722212 # occupation 2.0000000 2.0000000 # 2p # 140.99038 .25015431E-02 # 33.152552 .18844103E-01 # 10.356724 .81613675E-01 # 3.7177506 .22432506 # 1.4017967 .37644222 # .51919554 .38818962 # .18226659 .17696997 # eigenvalue -.7296648 # occupation 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F(2P) 13s9p (uncontracted) <--- # SCF energy is -99.4091644015 a.u. (virial theorem = 2.000000000) # H. Horn, Sep. 91 ############################################################################### # exponents coefficients # 1s 2s # 148234.36175 -.40294258718E-04 .93432556976E-05 # 22204.841075 -.31319229661E-03 .72304316934E-04 # 5053.4437107 -.16423280279E-02 .38217308207E-03 # 1431.2233632 -.68755922342E-02 .15916041789E-02 # 466.84109064 -.24322316250E-01 .57575095196E-02 # 168.47184370 -.73414327581E-01 .17607213602E-01 # 65.584210657 -.18122919366 .47277360520E-01 # 27.055462119 -.33332616242 .97927378477E-01 # 11.702586996 -.36464559947 .15833049260 # 5.1801105373 -.15782302762 .77725943582E-01 # 1.7485552977 -.10970155926E-01 -.32724723494 # .67864205778 .53160623218E-03 -.57513358582 # .25521739061 -.47057718082E-03 -.25063166098 # eigenvalue -26.3826658 -1.5724697 # occupation 2.0000000 2.0000000 # 2p # 402.80550163 -.41661763455E-03 # 95.481901908 -.34891465611E-02 # 30.718620353 -.17491151011E-01 # 11.429692932 -.62394391113E-01 # 4.6538052227 -.16198172515 # 1.9797265264 -.28917998302 # .84146552489 -.35597397624 # .34951519599 -.28529923039 # .13896345024 -.94502717334E-01 # eigenvalue -.7299619 # occupation 3 * 1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F-(1S) 12s9p <--- # SCF energy is -99.4589771779 a.u. (virial theorem = 2.000000000) # A. Schaefer, April 92 ############################################################################### # exponents coefficients # 1s 2s # 76282.745699 .92410393517E-04 .20794005205E-04 # 11430.065691 .71729535018E-03 .16267705057E-03 # 2601.3795066 .37532501036E-02 .84407755846E-03 # 736.71381877 .15535211022E-01 .35697723054E-02 # 240.26487982 .53399359493E-01 .12297445289E-01 # 86.615955882 .14901037076 .37043715835E-01 # 33.601659432 .31208486995 .84690623158E-01 # 13.785354899 .39928714955 .15530713270 # 5.8037348054 .20642085659 .10169622039 # 1.7315725396 .15305871415E-01 -.32864187495 # .63697705113 -.17111164506E-02 -.57795608668 # .21379682523 .82141088534E-03 -.25404810443 # eigenvalue -25.8292994 -1.0743446 # occupation 2.0000000 2.0000000 # 2p # 291.61558453 .66489747334E-03 # 69.073560001 .54259948370E-02 # 22.072767171 .26116876861E-01 # 8.1374807535 .88009541028E-01 # 3.2646807743 .20404251852 # 1.3444347754 .31494719375 # .54011670415 .33830013440 # .20324877027 .25173052760 # .68259728111E-01 .95711578214E-01 # eigenvalue -.1807888 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> F-(1S) 14s11p <--- # SCF energy is -99.4593658249 a.u. (virial theorem = 1.999999999) # A. Schaefer, April 92 ############################################################################### # exponents coefficients # 1s 2s # 197347.11959 -.28184163023E-04 .63622475516E-05 # 29558.776324 -.21907068471E-03 .49409450159E-04 # 6726.9377956 -.11500051437E-02 .26000984572E-03 # 1905.1637291 -.48260180222E-02 .10919343116E-02 # 621.37226145 -.17221358226E-01 .39388403025E-02 # 224.17852083 -.53099042237E-01 .12360484265E-01 # 87.234531917 -.13789697333 .33873593861E-01 # 35.916025242 -.28114096672 .76642243943E-01 # 15.415563071 -.38289777654 .13666725679 # 6.7358200331 -.24413469399 .13332951903 # 2.5569609365 -.32911334952E-01 -.11442436559 # 1.1138310004 .24115272055E-02 -.44921371698 # .44549974207 -.17148852940E-02 -.46114921253 # .16466803857 .16641631481E-03 -.13972573436 # eigenvalue -25.8295586 -1.0745544 # occupation 2.0000000 2.0000000 # 2p # 734.58063291 .13461172732E-03 # 174.10266268 .11647895815E-02 # 56.410104865 .62228913925E-02 # 21.298831774 .23990521555E-01 # 8.8087650181 .71566280999E-01 # 3.8734203606 .16053699622 # 1.7478894590 .25856388471 # .78248058089 .30564723272 # .33863051221 .27306024051 # .13832555824 .17291405016 # .51441819864E-01 .52370788368E-01 # eigenvalue -.1809584 # occupation 3 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2P(DZ) basis=f DZ $ehtao * 2P(DZ) ehtdata (4d20.14) # SCF energy is -99.3545187656 a.u. # 1 s eigenvalue=-.26377330715823D+02 nsaos=4 .63459662780227D+00 .42737691297500D+00 .39580966422778D-01-.88727026011038D-02 2 s eigenvalue=-.15587967244993D+01 nsaos=4 -.17115066657069D+00-.21323878171202D+00 .48067165403939D+00 .65543829988812D+00 1 p eigenvalue=-.71635493638999D+00 nsaos=2 .69183989862909D+00 .45835937462560D+00 $end