# RCS ##################################################################### # $Id: cl,v 1.5 1992/10/08 16:31:39 ansgar Exp $ # $Log: cl,v $ # Revision 1.5 1992/10/08 16:31:39 ansgar # basis 'cl (15s12p)[10s7p]' added # # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:28:02 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 14:28:21 chris # Polarisationsfunktionen SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:06:06 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR CHLORINE # (fully optimized) # ############################################################################### # HF limit : E(2P) = -459.48207 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Cl(2P) in symmetry I: # a = 24/25 b = 24/25 ############################################################################### # * cl SV # cl (10s7p) / [4s3p] {5311/511} # SCF energy is -459.31519371363 a.u. (virial theorem = 2.000000001) # A. Schaefer, Jan. 92 * 5 s 10449.827566 .19708362484E-02 1571.7365221 .14754727977E-01 357.12065523 .66679112875E-01 100.25185935 .17228924084 30.812727554 .15883786100 3 s 51.923789434 -.10009298909 5.7045760975 .60841752753 2.3508376809 .54352153355 1 s .44605124672 1.0000000000 1 s .16848856190 1.0000000000 5 p 307.66790569 -.87801484118E-02 72.102015515 -.63563355471E-01 22.532680262 -.24016428276 7.8991765444 -.47798866557 2.8767268321 -.38515850005 1 p .77459363955 1.0000000000 1 p .21037699698 1.0000000000 * cl SVP * -> cl SV -> cl P * cl DZ # cl (11s7p) / [6s4p] {521111/4111} # SCF energy is -459.4338276452 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 56684.838 .68912930E-03 8503.3349 .53215684E-02 1935.7459 .27205430E-01 548.95093 .10405530 180.56372 .28378057 2 s 66.503343 .46220669 26.074159 .31745467 1 s 6.1597909 1.0000000 1 s 2.4530894 1.0000000 1 s .55026285 1.0000000 1 s .19609318 1.0000000 4 p 293.05101 .10641518E-01 68.618132 .76420111E-01 21.418399 .28335382 7.4912517 .54501469 1 p 2.7386125 1.0000000 1 p .70840486 1.0000000 1 p .19755060 1.0000000 * cl DZP * -> cl DZ -> cl P * cl TZ # cl (12s9p) / [7s5p] {5121111/51111} # SCF energy is -459.4730301720 a.u. (virial theorem = 1.999999998) # H. Horn, Sep. 91 * 5 s 117805.79 .24180754E-03 17660.265 .18742680E-02 4018.5973 .97362935E-02 1136.2231 .39494746E-01 368.12062 .12797166 1 s 130.86154 1.0000000 2 s 50.479011 .42874094 20.916805 .19668493 1 s 6.3531388 1.0000000 1 s 2.4948014 1.0000000 1 s .54335948 1.0000000 1 s .19434366 1.0000000 5 p 681.06879 .23658930E-02 161.11359 .18940717E-01 51.386637 .87845134E-01 18.958512 .25707435 3.0035158 .37152361 1 p 7.4565293 1.0000000 1 p 1.0609361 1.0000000 1 p .39452023 1.0000000 1 p .13323279 1.0000000 * cl TZP * -> cl TZ -> cl P * cl P # additional d-GTO # Ref.: R. Ahlrichs 13.08.92, old library. # depending on atomic charge, values down to 0.2 result in molecular # optimization, e.g. for NanClm. * 1 d .65 1.00 * cl (13s10p)[8s6p] # cl (13s10p) / [8s6p] {61111111/511111} # SCF energy is -459.4773916374 a.u. (virial theorem = 2.000000001) # H. Horn, Oct. 91 * 6 s 319768.12917 .14077924569E-03 47908.979619 .10935033925E-02 10902.338564 .57277566605E-02 3085.0548754 .23881295509E-01 1001.7669156 .84029783602E-01 355.77320352 .25037715237 1 s 133.89468257 1.0000000000 1 s 53.141035054 1.0000000000 1 s 22.037683418 1.0000000000 1 s 6.6684151098 1.0000000000 1 s 2.5758319044 1.0000000000 1 s .53658776971 1.0000000000 1 s .19365420149 1.0000000000 5 p 1156.9470248 .10275737954E-02 274.18526598 .85972178855E-02 88.248074269 .43148628033E-01 33.040813564 .14828111392 13.473080046 .33708191401 1 p 2.4439377447 1.0000000000 1 p 5.6972339321 1.0000000000 1 p .87616538766 1.0000000000 1 p .33316503980 1.0000000000 1 p .11861612358 1.0000000000 * cl (15s12p)[10s7p] # cl (15s12p) / [10s7p] {6111111111/6111111} # SCF energy is -459.4811379727 a.u. (virial theorem = 2.000000005) # A. Schaefer, Oct. 92 * 6 s 676289.25094 .47334898425E-04 101324.88467 .36772754301E-03 23068.687407 .19293787738E-02 6536.5232367 .80920534773E-02 2132.1154941 .28916521073E-01 767.86234910 .89772906465E-01 1 s 297.30653625 1.0000000000 1 s 121.83373439 1.0000000000 1 s 52.348889043 1.0000000000 1 s 23.047366903 1.0000000000 1 s 8.1455363849 1.0000000000 1 s 3.6536757267 1.0000000000 1 s 1.6859777627 1.0000000000 1 s .51246386212 1.0000000000 1 s .18196870061 1.0000000000 6 p 2951.9051373 .22902635547E-03 699.16692379 .20017030645E-02 226.97028383 .10972580760E-01 86.287069203 .44060979798E-01 36.068252927 .13543386980 15.950825514 .30647157991 1 p 3.2630665314 1.0000000000 1 p 7.1919747202 1.0000000000 1 p 1.4294058648 1.0000000000 1 p .63429790794 1.0000000000 1 p .25838079656 1.0000000000 1 p .99762752146E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 10s7p <--- # SCF energy is -459.4261655801 a.u. (virial theorem = 2.000000000) # A. Schaefer, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 28824.376819 -.15449852999E-02 -.43570523768E-03 .13172078217E-03 # 4327.6215695 -.11855380874E-01 -.33196399102E-02 .10059840783E-02 # 984.84396517 -.58786754580E-01 -.17183858192E-01 .52046948337E-02 # 278.09663493 -.20632886955 -.63109692393E-01 .19324997057E-01 # 89.694142456 -.44585893813 -.17621207814 .54777356742E-01 # 31.140540710 -.39278650738 -.21884342441 .72485343752E-01 # 7.0824162276 -.44828489844E-01 .44114997135 -.18299935912 # 2.7411407391 .12448587277E-01 .66636925130 -.43452301978 # .54422496622 -.36558872425E-02 .53028002806E-01 .60432643790 # .19965706832 .15627314783E-02 -.12926598150E-01 .58826345035 # eigenvalue -104.8678159 -10.5979934 -1.0663714 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 286.30823414 .98798300499E-02 -.26220313359E-02 # 67.027666303 .70377994951E-01 -.19839699543E-01 # 20.926626716 .25828048746 -.71238556218E-01 # 7.3310434925 .48277470234 -.15613806418 # 2.6964436979 .35754752595 -.57876757065E-01 # .67565658895 .33412047907E-01 .53227854050 # .19136617218 -.37923992444E-02 .59485854066 # eigenvalue -8.0619609 -.4987993 # occupation 3 * 2.0000000 3 * 1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 11s7p (uncontracted) <--- # SCF energy is -459.4435040439 a.u. (virial theorem = 2.000000003) # derived from Huzinaga, 11s7p, E(2P)=-459.43839 # Huzinaga default contraction -459.417170 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 64129.274 -.57094303E-03 -.15931919E-03 -.48230913E-04 # 9618.9582 -.44069557E-02 -.12489572E-02 -.37702029E-03 # 2189.4776 -.22626946E-01 -.63585083E-02 -.19302259E-02 # 619.78672 -.87551132E-01 -.26137377E-01 -.79102625E-02 # 201.65385 -.25075205 -.79249669E-01 -.24413770E-01 # 72.215048 -.44181130 -.18963694 -.59116911E-01 # 27.280177 -.31905564 -.18097575 -.61197638E-01 # 6.8843790 -.31018103E-01 .47728534 .20129510 # 2.6543859 .72282635E-02 .63906158 .42223940 # .54004089 -.20760744E-02 .46893833E-01 -.62334776 # .19622694 .87787950E-03 -.10800212E-01 -.57374582 # eigenvalue -104.8759132 -10.5992072 -1.0665025 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 286.28213 -.98813416E-02 .26225337E-02 # 67.024467 -.70379850E-01 .19840851E-01 # 20.926690 -.25828247 .71241950E-01 # 7.3306981 -.48282989 .15616129 # 2.6960961 -.35750648 .57838758E-01 # .67552120 -.33388136E-01 -.53247333 # .19130675 .37891601E-02 -.59467734 # eigenvalue -8.0623670 -.4988855 # occupation 3 *2.0000000 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 12s9p (uncontracted) <--- # SCF energy is -459.4743676275 a.u. (virial theorem = 1.999999999) # derived from Huzinaga, 12s9p, E(2P)=-459.47406 # Huzinaga default contraction -459.471588 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 128308.04 -.24016673E-03 .67614305E-04 .20418709E-04 # 19234.214 -.18631796E-02 .51966784E-03 .15766627E-03 # 4377.9410 -.96664168E-02 .27531159E-02 .83019373E-03 # 1239.8629 -.39199771E-01 .11120493E-01 .33891202E-02 # 404.36619 -.12583100 .38552602E-01 .11664788E-01 # 145.80997 -.29947724 .99528732E-01 .30977909E-01 # 56.802018 -.42224181 .20153391 .63018867E-01 # 23.214825 -.23702067 .13025890 .46005925E-01 # 6.6447434 -.19087490E-01 -.50938358 -.21928893 # 2.5753355 .33208096E-02 -.61081667 -.40894883 # .53693822 -.92142048E-03 -.42176112E-01 .63921893 # .19377039 .39295901E-03 .92493121E-02 .56165576 # eigenvalue -104.8821014 -10.6054342 -1.0717356 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 661.16978 -.24167681E-02 .65538662E-03 # 156.37946 -.19292140E-01 .52155918E-02 # 49.857926 -.88771875E-01 .24764768E-01 # 18.390357 -.25606139 .72834524E-01 # 2.9227332 -.35035480 .94824067E-01 # 7.2375640 -.43646904 .13386838 # 1.0223059 -.58586209E-01 -.26209775 # .38214228 .45775570E-02 -.56397113 # .13040929 -.22665932E-02 -.34202046 # eigenvalue -8.0704237 -.5053848 # occupation 3 *2.0000000 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 13s10p (uncontracted) <--- # SCF energy is -459.4788055320 a.u. (virial theorem = 2.000000000) # H. Horn, Oct. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 203369.56863 .13519720432E-03 -.37858794208E-04 .11476920756E-04 # 30476.818106 .10490805245E-02 -.29493389163E-03 .88883988652E-04 # 6936.0746484 .54782474635E-02 -.15382940535E-02 .46780294458E-03 # 1963.8776067 .22548130850E-01 -.64402967904E-02 .19377812747E-02 # 640.05915673 .76185964184E-01 -.22270569496E-01 .68234237949E-02 # 230.36831112 .20372595936 -.65125364271E-01 .19706585984E-01 # 89.136321762 .38099634656 -.14501062541 .46007431942E-01 # 36.293733243 .36480163125 -.21312078495 .66988312705E-01 # 14.803569016 .95866313512E-01 .38265054838E-02 .49490971237E-02 # 5.7790976475 -.25944485988E-04 .57409095671 -.26665610620 # 2.3533672469 .13697742631E-02 .51930667534 -.36047184904 # .53592417707 -.34580732813E-03 .31463282407E-01 .65901630094 # .19092483973 .10854729432E-03 -.57923948930E-02 .55028147220 # eigenvalue -104.8831964 -10.6066609 -1.0721874 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 1109.0324349 .99595596421E-03 -.26653555043E-03 # 262.83044701 .82972461433E-02 -.22636906670E-02 # 84.563266652 .41403771245E-01 -.11245365486E-01 # 31.661267344 .14012723498 -.39820463375E-01 # 12.914000252 .31155274774 -.89185348267E-01 # 2.3643450454 .25537970712 -.41687632175E-01 # 5.4748732936 .42048970253 -.13479560769 # .86952163828 .31610732640E-01 .33097461965 # .33043755975 -.14912541434E-02 .54326797001 # .11786094216 .12169130380E-02 .28304316172 # eigenvalue -8.0714701 -.5058317 # occupation 3 * 2.0000000 3 * 1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 14s11p <--- # SCF energy is -459.4806058648 a.u. (virial theorem = 2.000000000) # H. Horn, Oct. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 355032.84725 -.67416715478E-04 .18885253279E-04 -.56992526068E-05 # 53190.431691 -.52359089603E-03 .14702804965E-03 -.44637949471E-04 # 12105.233980 -.27434977411E-02 .76969512861E-03 -.23169929298E-03 # 3428.0281813 -.11422769710E-01 .32370987517E-02 -.98636188415E-03 # 1117.8168068 -.39908289175E-01 .11458636022E-01 -.34459339913E-02 # 403.04166513 -.11618490326 .35159602748E-01 -.10821677076E-01 # 156.57535351 -.26471231930 .88535092274E-01 -.26864034344E-01 # 64.302790024 -.39885836975 .17406054887 -.56106078143E-01 # 27.167121975 -.28011740545 .17720337387 -.55873615963E-01 # 9.7189323385 -.41787412475E-01 -.18493225375 .58452524506E-01 # 4.4429202798 .65854790259E-02 -.59830260440 .32497438397 # 1.9977723736 -.26044199592E-02 -.36030707807 .25661877964 # .52744034567 .63292762550E-03 -.18763342923E-01 -.68572109510 # .18662206941 -.19080662273E-03 .24017186215E-02 -.52962610142 # eigenvalue -104.8838117 -10.6070798 -1.0724596 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 1683.2558598 .48391768857E-03 .13094471330E-03 # 398.98582632 .41397714674E-02 .11138966303E-02 # 128.98233972 .21646348610E-01 .59203976482E-02 # 48.636314884 .80184658122E-01 .22127928120E-01 # 20.147199174 .20920605408 .60245091702E-01 # 3.9239708858 .37062283287 .12226876901 # 8.7700478718 .36365174489 .10650862499 # 1.7718127184 .14705769934 -.37742163102E-01 # .72095507552 .11077856773E-01 -.38599847651 # .28372535052 .10959517409E-02 -.50686585154 # .10617727263 .35738849016E-03 -.22719459535 # eigenvalue -8.0718315 -.5060831 # occupation 3 *2.0000000 3 *1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 15s12p (uncontracted) <--- # SCF energy is -459.4813435423 a.u. (virial theorem = 2.000000000) # H. Horn, Oct. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 473291.27831 -.47069470592E-04 -.13206155078E-04 -.39976618133E-05 # 70899.529718 -.36580907744E-03 -.10244531107E-03 -.30972460252E-04 # 16135.358627 -.19179106807E-02 -.53961350825E-03 -.16347067766E-03 # 4569.5086977 -.80219969484E-02 -.22580715851E-02 -.68266057338E-03 # 1490.2025896 -.28319519573E-01 -.81241927765E-02 -.24670721812E-02 # 537.53183316 -.85002358155E-01 -.25077518347E-01 -.76099888213E-02 # 209.12297856 -.20675818006 -.66859899083E-01 -.20555786713E-01 # 86.225453987 -.36199321286 -.13930368608 -.43327142495E-01 # 37.176721419 -.34531005898 -.19923275556 -.65218522984E-01 # 16.358976744 -.10928410372 -.30294478666E-01 -.93022851327E-02 # 6.4747572404 -.42353254502E-02 .48644599466 .19815023209 # 2.7581921486 -.84265850643E-03 .57272913750 .40823507224 # 1.0383740551 .27092915778E-03 .86872352576E-01 -.46646258750E-01 # .44437983526 -.95471742685E-04 -.67331952946E-02 -.73048062727 # .16542296984 .37283906120E-04 .20988112065E-02 -.41126399090 # eigenvalue -104.8840775 -10.6072547 -1.0727784 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 2509.0535788 -.24208982234E-03 .65270809436E-04 # 594.56275453 -.21051427900E-02 .56765927079E-03 # 192.72533408 -.11418198396E-01 .31002747015E-02 # 73.081072103 -.44907421050E-01 .12320879205E-01 # 30.521727388 -.13184842681 .37181643937E-01 # 13.530274014 -.27465836938 .79584026918E-01 # 2.8543379490 -.28907195057 .84601082593E-01 # 6.1675635823 -.38333718795 .11749674804 # 1.2703811524 -.68964347714E-01 -.14360851635 # .55936072016 -.11061878765E-02 -.42330646376 # .23341549153 -.18477779189E-02 -.44331118710 # .92989883876E-01 -.88562326873E-05 -.16534644042 # eigenvalue -8.0720447 -.5062984 # occupation 3 * 2.0000000 3 * 1.6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Cl(2P) 17s12p (uncontracted) <--- # SCF energy is -459.4818280009 a.u. (virial theorem = 2.000000000) # H. Horn, Dec. 91 ############################################################################### # exponents coefficients # 1s 2s 3s # 1464486.8913 .11478257194E-04 .32162801285E-05 .97239069407E-06 # 219311.08118 .89234299775E-04 .25032224190E-04 .75808669515E-05 # 49909.480986 .46911086186E-03 .13146478878E-03 .39718465075E-04 # 14136.135191 .19762446133E-02 .55575002539E-03 .16846863699E-03 # 4611.3879233 .71419937783E-02 .20123493938E-02 .60780011958E-03 # 1664.5210839 .22753219445E-01 .65048384218E-02 .19766798470E-02 # 648.97492374 .63959782953E-01 .18728641083E-01 .56713257323E-02 # 268.83478421 .15331059238 .48007920800E-01 .14735989716E-01 # 116.83041835 .28986952417 .10306323292 .31733949149E-01 # 52.704804529 .36348071452 .17286171784 .55569004408E-01 # 24.164751660 .21854654912 .14470881768 .47264053623E-01 # 9.8896423203 .31671108829E-01 -.17957101894 -.63352875384E-01 # 4.6146024914 -.25578069997E-02 -.57038798321 -.28318685877 # 2.1324685426 .15573820881E-02 -.38551255867 -.31742718818 # .75320860164 -.58124820698E-03 -.33675995472E-01 .31388832868 # .33676302075 .26638984314E-03 .43910371603E-02 .66494210201 # .13845347706 -.78633852331E-04 -.14178904349E-02 .25989712419 # eigenvalue -104.8843196 -10.6073995 -1.0728531 # occupation 2.0000000 2.0000000 2.0000000 # 2p 3p # 2507.0476534 -.24242618410E-03 -.65363152762E-04 # 594.08957044 -.21079961749E-02 -.56841722566E-03 # 192.57277919 -.11432693869E-01 -.31043088825E-02 # 73.024315623 -.44956698060E-01 -.12334276936E-01 # 30.498422933 -.13197476145 -.37219643748E-01 # 13.517687517 -.27493639225 -.79663018166E-01 # 2.8508960810 -.28871943885 -.84355612813E-01 # 6.1603434954 -.38347236372 -.11757039418 # 1.2685719279 -.68737100280E-01 .14389832521 # .55940467886 -.10720890064E-02 .42252495118 # .23364878966 -.18551842342E-02 .44351523799 # .92979247721E-01 -.84212983925E-05 .16563454598 # eigenvalue -8.0721369 -.5063481 # occupation 3 * 2.0000000 3 * 1.6666667 ############################################################################## * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2P(DZ) basis=cl DZ $ehtao * 2P(DZ) ehtdata (4d20.14) # SCF energy is -459.4338276452 a.u. # 1 s eigenvalue=-.10487598961575D+03 nsaos=6 .37314139705779D+00 .70084996206438D+00 .26832911013659D-01-.74859306667440D-02 .21791530564408D-02-.86647797111483D-03 2 s eigenvalue=-.10598689243062D+02 nsaos=6 .11302100458101D+00 .33516804383092D+00-.55028584505558D+00-.55884031504767D+00 -.36840198182888D-01 .71203554762232D-02 3 s eigenvalue=-.10656788607094D+01 nsaos=6 .34376167732526D-01 .10791314148930D+00-.23787712509686D+00-.39184538090137D+00 .63134299679841D+00 .57807317351281D+00 1 p eigenvalue=-.80636426881117D+01 nsaos=4 -.72097222518534D+00-.36356876147243D+00-.35731475244404D-01 .37136376722339D-02 2 p eigenvalue=-.49763058927430D+00 nsaos=4 -.21285754850014D+00-.79487640294721D-01 .51856808710722D+00 .61684897352824D+00 $end