# RCS ##################################################################### # $Id: c,v 1.4 1992/08/27 16:30:53 ansgar Exp $ # $Log: c,v $ # Revision 1.4 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.3 1992/08/14 11:17:43 chris # comments to additional d-GTO # # Revision 1.2 1992/08/12 13:54:31 chris # Polarisationsfunktion SVP, DZP, TZP # # Revision 1.1 1992/04/28 11:05:41 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR CARBON # (fully optimized) # ############################################################################### # HF limit : E(3P) = -37.688619 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for C(3P) in symmetry I: # a = 3/4 b = 3/2 ############################################################################### # * c SV # c (7s4p) / [3s2p] {511/31} # SCF energy is -37.6411433792 a.u. (virial theorem = 2.000000001) # A. Schaefer, Dec. 91 * 5 s 1238.4016938 .54568832082E-02 186.29004992 .40638409211E-01 42.251176346 .18025593888 11.676557932 .46315121755 3.5930506482 .44087173314 1 s .40245147363 1.0000000000 1 s .13090182668 1.0000000000 3 p 9.4680970621 .38387871728E-01 2.0103545142 .21117025112 .54771004707 .51328172114 1 p .15268613795 1.0000000000 * c SVP * -> c SV -> c P * c DZ # c (8s4p) / [4s2p] {5111/31} # SCF energy is -37.6763463602 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 3623.8613 .16339191E-02 544.04621 .12521701E-01 123.74338 .62113914E-01 34.763209 .21817729 10.933333 .49800431 1 s 3.5744765 1.0000000 1 s .57483245 1.0000000 1 s .17303640 1.0000000 3 p 9.4432819 .37895451E-01 2.0017986 .20818177 .54629718 .50474166 1 p .15202684 1.0000000 * c DZP * -> c DZ -> c P * c TZ # c (10s6p) / [6s3p] {511111/411} # SCF energy is -37.6872906161 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 8506.0384 .53373664E-03 1275.7329 .41250232E-02 290.31187 .21171337E-01 82.056200 .82417860E-01 26.479641 .24012858 1 s 9.2414585 1.0000000 1 s 3.3643530 1.0000000 1 s .87174164 1.0000000 1 s .36352352 1.0000000 1 s .12873135 1.0000000 4 p 34.709496 .53300974E-02 7.9590883 .35865814E-01 2.3786972 .14200299 .81540065 .34203105 1 p .28953785 1.0000000 1 p .10084754 1.0000000 * c TZP * -> c TZ -> c P * c P # additional d-GTO # Ref.: R. Ahlrichs 12.08.92 * 1 d .80 1.00 * c (7s3p)[3s2p] # c (7s3p) / [3s2p] {511/21} # SCF energy is -37.62625307823 a.u. (virial theorem = 1.999999998) # A. Schaefer, Dec. 91 * 5 s 1239.7829568 .54017531288E-02 186.49735863 .40230023010E-01 42.298376475 .17848214022 11.690761056 .45880439952 3.5978653955 .43734504897 1 s .40439668891 1.0000000000 1 s .13236133750 1.0000000000 2 p 4.1945352052 .11012080964 .85666074469 .45636078060 1 p .20131313861 1.0000000000 * c (7s3p)[4s2p] # c (7s3p) / [4s2p] {4111/21} # SCF energy is -37.6540683159 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 4 s 1349.5711 .50364702E-02 202.96735 .37635626E-01 46.034897 .16922676 12.699703 .45303572 1 s 3.8354408 1.0000000 1 s .57374145 1.0000000 1 s .17499095 1.0000000 2 p 4.1909493 .10725319 .85488498 .44590837 1 p .19996165 1.0000000 * c (9s5p)[5s3p] # c (9s5p) / [5s3p] {51111/311} # SCF energy is -37.6855745030 a.u. (virial theorem = 2.000000000) # H. Horn, Aug. 91 * 5 s 7156.1744 .66988763E-03 1073.4735 .51710089E-02 244.30656 .26402449E-01 69.083462 .10093194 22.340963 .28028660 1 s 7.8524164 1.0000000 1 s 2.8791374 1.0000000 1 s .51948151 1.0000000 1 s .15931983 1.0000000 3 p 18.736005 .14006437E-01 4.1363791 .86868306E-01 1.2005194 .28998418 1 p .38348479 1.0000000 1 p .12129456 1.0000000 * c (11s7p)[6s4p] # c (11s7p) / [6s4p] {611111/4111} # SCF energy is -37.6880139943 a.u. (virial theorem = 1.999999999) # H. Horn, Aug. 91 * 6 s 19841.320922 .20468941425E-03 2973.8160397 .15876438577E-02 676.76273458 .82676073874E-02 191.50652860 .33775815840E-01 62.183134621 .11185393691 22.016068212 .28924704803 1 s 8.1594761071 1.0000000000 1 s 3.0814906390 1.0000000000 1 s .75493938907 1.0000000000 1 s .31545474530 1.0000000000 1 s .11840494577 1.0000000000 4 p 61.642946368 .20797205802E-02 14.446763595 .15208212944E-01 4.4418116527 .65210381152E-01 1.5716359069 .19440821834 1 p .59783208736 1.0000000000 1 p .23013919767 1.0000000000 1 p .86629524160E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> C(3P) 7s3p (uncontracted) <--- # SCF energy is -37.6565174585 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 7s3p E(3P)=-37.655894 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 1271.5714 .54228327E-02 -.11512365E-02 # 191.27432 .40356749E-01 -.88264058E-02 # 43.392595 .17922619 -.40185282E-01 # 11.998009 .45962874 -.12702925 # 3.6695310 .44563156 -.18901023 # .53841468 .33302872E-01 .50578771 # .16689116 -.93393852E-02 .61213186 # eigenvalue -11.3220893 -.7021449 # occupation 2.0000000 2.0000000 # 2p # 4.1828222 .11206044 # .85323356 .46531413 # .19961688 .62343194 # eigenvalue -.4215720 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 7s4p <--- # SCF energy is -37.6713238209 a.u. (virial theorem = 1.999999999) # derived from Huzinaga 7s4p E(3P)=-37.67068424327 # A. Schaefer, Dec. 91 ############################################################################### # exponents coefficients # 1s 2s # 1270.5301052 .54277179945E-02 .11517816604E-02 # 191.11830702 .40390801368E-01 .88330728842E-02 # 43.357308107 .17935160223 .40190850229E-01 # 11.987145075 .45980210150 .12710738855 # 3.6654757960 .44545161726 .18867244380 # .53461340930 .33188536007E-01 -.51089165657 # .16568997405 -.93531020550E-02 -.60705906531 # eigenvalue -11.3189308 -.7036137 # occupation 2.0000000 2.0000000 # 2p # 9.4368549596 -.38117954979E-01 # 2.0007191328 -.20947444436 # .54554410870 -.50820143484 # .15173459476 -.46915436185 # eigenvalue -.4298828 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 8s4p (uncontracted) <--- # SCF energy is -37.6799386912 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 8s4p E(3P)=-37.679844 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 3073.5598 .18129541E-02 -.38948825E-03 # 461.58318 .13862190E-01 -.29313655E-02 # 105.03612 .67735848E-01 -.15125278E-01 # 29.566766 .22821137 -.51940644E-01 # 9.4114101 .46342855 -.13957089 # 3.1983980 .36285876 -.16003060 # .52802643 .22521529E-01 .53141976 # .16195485 -.55412753E-02 .59154348 # eigenvalue -11.3235492 -.7038150 # occupation 2.0000000 2.0000000 # 2p # 9.4377295 .38123653E-01 # 2.0013198 .20947288 # .54567297 .50838490 # .15170783 .46901261 # eigenvalue -.4301079 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 9s5p (uncontracted) <--- # SCF energy is -37.6856995096 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 9s5p E(3P)=-37.685269 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 6779.8407 .67743993E-03 -.14303428E-03 # 1017.1528 .52203506E-02 -.11308282E-02 # 231.56569 .26614893E-01 -.56273813E-02 # 65.547247 .10057671 -.23034660E-01 # 21.253154 .27372996 -.63681151E-01 # 7.5339269 .44974309 -.14994548 # 2.8030910 .28659067 -.12805948 # .52150458 .15267841E-01 .54477282 # .15956779 -.32075227E-02 .58031674 # eigenvalue -11.3246086 -.7045975 # occupation 2.0000000 2.0000000 # 2p # 18.734296 .14004164E-01 # 4.1361590 .86851847E-01 # 1.2004242 .28992615 # .38346300 .49994869 # .12129053 .34466240 # eigenvalue -.4321963 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 10s6p (uncontracted) <--- # SCF energy is -37.6874316284 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 10s6p E(3P)=-37.687335 # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 8124.7846 .54040925E-03 .11516372E-03 # 1218.6150 .41746595E-02 .89246652E-03 # 277.33591 .21387534E-01 .46043019E-02 # 78.434262 .82660821E-01 .18324844E-01 # 25.385731 .23591836 .56043900E-01 # 8.9443122 .43453741 .12729000 # 3.3032969 .34438470 .16967918 # .89496345 .38755549E-01 -.14579426 # .36082753 -.90605070E-02 -.59828061 # .12777370 .24091234E-02 -.39071115 # eigenvalue -11.3249067 -.7054242 # occupation 2.0000000 2.0000000 # 2p # 34.710290 .53295442E-02 # 7.9587782 .35870752E-01 # 2.3785850 .14198920 # .81545593 .34199455 # .28954165 .46418062 # .10083771 .25065454 # eigenvalue -.4330778 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 11s7p (uncontracted) <--- # SCF energy is -37.6882229194 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(3P)=-37.688079 # recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111) # H. Horn, Aug. 91 ############################################################################### # exponents coefficients # 1s 2s # 17136.260 .21297145E-03 -.45476017E-04 # 2568.6539 .16514258E-02 -.35120108E-03 # 584.59973 .85788996E-02 -.18455368E-02 # 165.49971 .34786051E-01 -.75062567E-02 # 53.872281 .11222929 -.25453753E-01 # 19.262700 .27273134 -.66327829E-01 # 7.3334330 .42567628 -.13644994 # 2.8791668 .27958262 -.14525401 # .77459872 .24471343E-01 .23375465 # .31064459 -.59621592E-02 .58991936 # .11638640 .17165312E-02 .31832326 # eigenvalue -11.3253098 -.7055545 # occupation 2.0000000 2.0000000 # 2p # 61.642525 .20761020E-02 # 14.445470 .15182569E-01 # 4.4416879 .65102131E-01 # 1.5714140 .19408236 # .59785281 .36840522 # .23015580 .41491852 # .86617130E-01 .18225177 # eigenvalue -.4332559 # occupation 3 * .6666667 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> C(3P) 13s9p (uncontracted) <--- # SCF energy is -37.6885559696 a.u. (virial theorem = 2.000000000) # H. Horn, Dec. 91 ############################################################################### # exponents coefficients # 1s 2s # 67087.813166 -.38736304723E-04 -.82706522911E-05 # 10049.384208 -.30107918112E-03 -.63963617588E-04 # 2287.0702877 -.15787919509E-02 -.33833201312E-03 # 647.74689651 -.66087093224E-02 -.14067040731E-02 # 211.29230387 -.23367121893E-01 -.50879202937E-02 # 76.248946314 -.70420720456E-01 -.15459626934E-01 # 29.661575647 -.17360344621 -.41227066538E-01 # 12.199193223 -.32292304423 -.84526673141E-01 # 5.2443906221 -.37157436752 -.14312878333 # 2.2966669221 -.17492259209 -.96025485616E-01 # .71275520379 -.11356841026E-01 .29449235359 # .28087924161 .16859350721E-02 .58224736046 # .10858483799 -.60698362263E-03 .26977605438 # eigenvalue -11.3254815 -.7056045 # occupation 2.0000000 2.0000000 # 2p # 178.85835918 .33895979001E-03 # 42.401943041 .28064421031E-02 # 13.605610658 .13701288037E-01 # 5.0082409856 .48245531971E-01 # 2.0138074938 .13329541848 # .85804096034 .26735075900 # .37212604124 .36883269064 # .16122513326 .31148507828 # .68133591682E-01 .97285742166E-01 # eigenvalue -.4333201 # occupation 3 * .6666667 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 3P(DZ) basis=c DZ $ehtao * 3P(DZ) ehtdata (4d20.14) # SCF energy is -37.6763463602 a.u. # 1 s eigenvalue=-.11324983118500D+02 nsaos=4 .64785651691279D+00 .41810359860568D+00 .33830986275573D-01-.88586444922491D-02 2 s eigenvalue=-.70218441939645D+00 nsaos=4 -.15937069279492D+00-.20126538254679D+00 .47816986497381D+00 .64795127116498D+00 1 p eigenvalue=-.43019146689968D+00 nsaos=2 .66821787395888D+00 .46942233098564D+00 $end