# RCS ##################################################################### # $Id: ga,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: ga,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:06:08 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:06:20 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR GALLIUM # (fully optimized) # ############################################################################### # HF limit : E(2P) = -1923.2610 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Ga(2P) in symmetry I: # a = 0 b = 0 ############################################################################### # * ga SV # ga (14s10p5d) / [5s4p2d] {63311/5311/41} # optimized for atomic ground state Ga(2P) # SCF energy is -1922.9626417170 a.u. (virial theorem = 2.000000004) # H. Horn, Feb. 1992 * 6 s 87842.126296 .14271588798E-02 13189.496402 .10938894097E-01 3000.9482141 .54308200127E-01 847.38425966 .18951055983 276.00980642 .38615185918 95.216672071 .30051082719 3 s 184.00703968 -.11124461963 21.827051433 .64831322918 9.0026963761 .44358383594 3 s 16.033176938 -.23014299555 2.6707724878 .72946861516 1.1252834170 .46214976951 1 s .15967608829 1.0000000000 1 s .57643044753E-01 1.0000000000 5 p 1167.2665844 .90974021307E-02 275.38062789 .68456273343E-01 87.375073070 .26922293888 31.597254670 .53507897882 11.824122798 .35279062760 3 p 6.2881845133 .33938244530 2.5199853240 .56871947608 1.0169726306 .27717694939 1 p .24748373604 1.0000000000 1 p .66685294163E-01 1.0000000000 4 d 65.354237674 .27370146382E-01 18.504656747 .15099463976 6.3179620632 .37485328545 2.1641389426 .47510606851 1 d .66693092754 .29843287401 * ga SVP * -> ga SV -> ga P * ga DZ # ga (14s11p5d) / [8s6p2d] {62111111/331211/41} # SCF energy is -1923.1570192810 a.u. (virial theorem = 1.999999996) # H. Horn, Feb. 1992 * 6 s 505335.63296 .20973735734E-03 75742.783844 .16269717355E-02 17239.466305 .84741210878E-02 4884.9379362 .34571148247E-01 1600.5426736 .11286665876 587.75692288 .27673631539 2 s 234.30109797 .38518444468 95.611618032 .30199565005 1 s 24.169750218 1.0000000000 1 s 10.570603407 1.0000000000 1 s 3.3873246666 1.0000000000 1 s 1.3329947879 1.0000000000 1 s .19249282002 1.0000000000 1 s .70551923431E-01 1.0000000000 3 p 2971.6078970 .15991735684E-02 705.19903787 .13222475234E-01 228.76520451 .63791572879E-01 3 p 87.456391077 .21775082725 36.540231966 .41394918898 15.974579723 .37538235687 1 p 6.8870611525 1.0000000000 2 p 2.8318589081 .58552518446 1.1078009985 .33671542689 1 p .23450858657 1.0000000000 1 p .63626881249E-01 1.0000000000 4 d 65.344641807 .27378344748E-01 18.500577517 .15105668772 6.3162058406 .37491843310 2.1638832514 .47510265366 1 d .66688378425 1.0000000000 * ga DZP * -> ga DZ -> ga P * ga P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .207 1.000 * ga (17s12p5d)[5s4p2d] # ga (17s12p5d) / [5s4p2d] {74411/6411/41} # optimized for atomic ground state Ga(2P) # SCF energy is -1923.1436275924 a.u. (virial theorem = 1.999999997) # H. Horn, Feb. 1992 * 7 s 199116.80963 -.51064978497E-03 29867.244813 -.39458055459E-02 6796.9296394 -.20238821251E-01 1922.7368369 -.78578332188E-01 626.80080400 -.21986871286 224.14022732 -.37711487444 82.911945223 -.23144534013 4 s 479.16188910 -.20615551200E-01 148.60470239 -.99012790876E-01 23.119104762 .50310517585 9.4951696209 .40898614653 4 s 28.306909863 -.41269102041E-01 14.033600341 -.30199562024 2.8770423330 .94009186310 1.2049635879 .75441613872 1 s .15936331454 1.0000000000 1 s .57417440704E-01 1.0000000000 6 p 2221.6179961 -.30223357374E-02 526.13078914 -.24514898957E-01 168.86267302 -.11463295531 63.038176810 -.32368492799 25.226973983 -.49747750787 10.149186318 -.25620984439 4 p 43.787652503 -.19032886673E-01 6.2215132025 .33098052715 2.5720163847 .56858205688 1.0357381416 .29273869393 1 p .23383576748 1.0000000000 1 p .63633547275E-01 1.0000000000 4 d 65.349606846 .27370936650E-01 18.500826981 .15102823836 6.3162161542 .37487909588 2.1635991989 .47507046719 1 d .66681356087 .29841329961 * ga (14s11p5d)[8s6p2d] # ga (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state Ga(2P) # SCF energy is -1923.1433738923 a.u. (virial theorem = 1.999999999) # H. Horn, Feb. 1992 * 6 s 505315.33232 .20857686525E-03 75739.765156 .16179686559E-02 17238.777725 .84272263166E-02 4884.7429823 .34379773392E-01 1600.4826973 .11224063072 587.73995267 .27519452456 2 s 234.29763162 .38307088359 95.611271154 .30033742591 1 s 24.170099592 1.0000000000 1 s 10.571004197 1.0000000000 1 s 3.3879409702 1.0000000000 1 s 1.3331176485 1.0000000000 1 s .19234912053 1.0000000000 1 s .70498113963E-01 1.0000000000 6 p 3164.0439005 .15552783889E-02 749.87310216 .12980030993E-01 241.64057708 .64525293436E-01 90.845262719 .20984007691 37.160781611 .41386792118 15.891415468 .37752510332 1 p 6.5315812071 1.0000000000 1 p 2.6871595673 1.0000000000 1 p 1.0595289684 1.0000000000 1 p .21680555799 1.0000000000 1 p .60527432844E-01 1.0000000000 4 d 65.362544719 .27369129128E-01 18.507107559 .15100982144 6.3184911897 .37490418322 2.1646619203 .47511591939 1 d .66713862326 1.0000000000 * ga (15s11p6d)[11s8p3d] # ga (15s11p6d) / [11s8p3d] {51111111111/51111111/411} # optimized for atomic ground state Ga(2P) # SCF energy is -1923.2323326262 a.u. (virial theorem = 2.000000000) # H. Horn, Feb. 92 * 5 s 906666.06341 .10157377789E-03 135851.76708 .78881910709E-03 30917.095541 .41281399371E-02 8753.4717496 .17143008957E-01 2852.1458014 .59368375632E-01 1 s 1026.5344942 1.0000000000 1 s 398.78613832 1.0000000000 1 s 165.27382863 1.0000000000 1 s 72.159607906 1.0000000000 1 s 25.544138206 1.0000000000 1 s 10.944184308 1.0000000000 1 s 3.2589554497 1.0000000000 1 s 1.3079939823 1.0000000000 1 s .19359273134 1.0000000000 1 s .70693788950E-01 1.0000000000 4 p 3401.5237369 .14888102694E-02 806.15210394 .12487615195E-01 259.81288416 .62823423704E-01 97.575986096 .20998546623 1 p 39.790456752 1.0000000000 1 p 16.947026139 1.0000000000 1 p 6.9035671771 1.0000000000 1 p 2.9019738569 1.0000000000 1 p 1.1297300268 1.0000000000 1 p .22689619510 1.0000000000 1 p .62858314341E-01 1.0000000000 4 d 103.90333481 .11513786185E-01 30.365108764 .73933763057E-01 10.870170068 .23601322187 4.1537017395 .40487183646 1 d 1.5337317023 1.0000000000 1 d .51081316985 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Ga(2P) 14s11p5d <--- # SCF energy is -1923.1827191855 a.u. (virial theorem = 2.000000000) # H. Horn, Feb. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 485331.91970 .20666577815E-03 -.64277303525E-04 -.24471987050E-04 # 72747.409097 .16039786570E-02 -.49519674150E-03 -.18945316128E-03 # 16557.656900 .83369226199E-02 -.26197798357E-02 -.99602651186E-03 # 4688.9964254 .34018172520E-01 -.10681811057E-01 -.41073424311E-02 # 1529.3209378 .11115899401 -.37408197466E-01 -.14292222326E-01 # 551.86486916 .27538612709 -.10095966794 -.39801583198E-01 # 215.18761829 .42128487323 -.21452071564 -.85596999989E-01 # 88.175460402 .27389397994 -.17523258641 -.79630600108E-01 # 27.154099315 .28376930828E-01 .48314791364 .29390041438 # 11.503169859 -.62957065043E-02 .63237401520 .52639943113 # 3.3018032877 .20616097621E-02 .68499499325E-01 -.58643603256 # 1.3313676468 -.92732292857E-03 -.11873062685E-01 -.67262752962 # .19315851771 .22743907332E-03 .26657521066E-02 -.27604815522E-01 # .70894553453E-01 -.10633369065E-03 -.12253319720E-02 .93617740013E-02 # eigenvalue -378.8082086 -48.1560135 -6.3814260 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .56654371657E-05 # .43950679288E-04 # .23039200574E-03 # .95417450497E-03 # .33051818749E-02 # .92883196128E-02 # .19865078839E-01 # .19088653960E-01 # -.73232700001E-01 # -.13415485719 # .18319859065 # .35712736909 # -.62461292463 # -.52383332039 # eigenvalue -.4204426 # occupation 2.0000000 # 2p 3p 4p # 3249.1266215 -.15255665327E-02 .58015645919E-03 .95015676340E-04 # 770.07147698 -.12746598748E-01 .48639298797E-02 .78303032196E-03 # 248.21772462 -.63369173373E-01 .24837398230E-01 .40851182801E-02 # 93.368832331 -.20657176713 .84173275834E-01 .13598322294E-01 # 38.251383323 -.40931643260 .18009722507 .30270879846E-01 # 16.421588251 -.39192022141 .15855390228 .24178635251E-01 # 6.7916633982 -.10293398277 -.23554876076 -.42379540973E-01 # 2.8335797218 .71848099617E-03 -.58204795052 -.12656445792 # 1.1062065805 -.20942380338E-02 -.33666249077 -.49943832994E-01 # .22249906061 .32881124207E-03 -.17191940146E-01 .44942148375 # .61771797836E-01 -.11616720650E-03 .33268002509E-02 .67188809563 # eigenvalue -42.4825678 -4.4702595 -.2057511 # occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333 # 3d # 65.337385786 -.27382244605E-01 # 18.497085025 -.15108027235 # 6.3149730090 -.37492698237 # 2.1634659153 -.47508096075 # .66674417687 -.29826910125 # eigenvalue -1.1770829 # occupation 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ga(2P) 15s11p6d <--- # SCF energy is -1923.2334554899 a.u. (virial theorem = 2.000000000) # H. Horn, Feb. 92 ############################################################################### # exponents coefficients # 1s 2s 3s # 857475.39648 .10159050594E-03 .31424325095E-04 -.12009513971E-04 # 128485.10519 .78845456771E-03 .24535464525E-03 -.93293462571E-04 # 29241.893254 .41259541374E-02 .12776988145E-02 -.48967536188E-03 # 8280.9430851 .17073586232E-01 .53920392172E-02 -.20481558041E-02 # 2700.5418334 .58720891087E-01 .18790595854E-01 -.72549217013E-02 # 974.29383097 .16360317214 .57054546833E-01 -.21843208984E-01 # 379.65605161 .33531457245 .13384784426 -.53561827873E-01 # 157.67411042 .39054699402 .22985984574 -.92670748738E-01 # 68.965445694 .16884948097 .89005179630E-01 -.45715530183E-01 # 25.253111654 .11133492619E-01 -.54223796016 .34213615218 # 10.847778218 -.11728788450E-02 -.57568373831 .48470304150 # 3.2500018218 .29673539788E-03 -.56760838601E-01 -.61900889681 # 1.3038124121 -.15258141665E-03 .86012460085E-02 -.64905159868 # .19358739011 .34657331127E-04 -.19736955986E-02 -.24995721724E-01 # .70623259918E-01 -.15958025607E-04 .89486772329E-03 .82073670369E-02 # eigenvalue -378.8130547 -48.1627130 -6.3886772 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.27915909633E-05 # -.21646112048E-04 # -.11392700804E-03 # -.47487867617E-03 # -.16906743383E-02 # -.50652799928E-02 # -.12558494066E-01 # -.21568579983E-01 # -.11307937193E-01 # .85768984159E-01 # .12423879476 # -.19580555825 # -.35015135572 # .63337000003 # .51767342908 # eigenvalue -.4221721 # occupation 2.0000000 # 2p 3p 4p # 3271.4264941 -.15077129435E-02 .57328846686E-03 .94593781960E-04 # 775.36070841 -.12602382687E-01 .48110055622E-02 .78046228281E-03 # 249.93534905 -.62724240621E-01 .24575288529E-01 .40720906280E-02 # 94.018325498 -.20492972118 .83520105279E-01 .13597282725E-01 # 38.524323735 -.40773033331 .17918672659 .30334323489E-01 # 16.545805879 -.39348984929 .16048287507 .24739328466E-01 # 6.8664087305 -.10511608557 -.22943906514 -.41638500333E-01 # 2.8641227726 .41055838314E-03 -.58229667217 -.12726848433 # 1.1169777918 -.20655515635E-02 -.34182643993 -.52068475699E-01 # .22470270032 .31769586779E-03 -.17978182526E-01 .44887530436 # .62393786078E-01 -.11382173228E-03 .34297679806E-02 .67270824694 # eigenvalue -42.4882487 -4.4768446 -.2068844 # occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333 # 3d # 103.90609133 .11468144376E-01 # 30.365763381 .73645509733E-01 # 10.870142130 .23509581533 # 4.1537694460 .40327696430 # 1.5338250150 .40821532670 # .51086099411 .20493894006 # eigenvalue -1.1871254 # occupation 5 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ga(2P) 21s15p7d <--- # SCF energy is -1923.2569387738 a.u. (virial theorem = 1.999999998) # H. Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 11200111.097 .40970237068E-05 -.12698798289E-05 -.48441341514E-06 # 1676887.5075 .31858133285E-04 -.98724542365E-05 -.37640518977E-05 # 381662.14834 .16752560728E-03 -.51945103422E-04 -.19820463571E-04 # 108112.88787 .70728617490E-03 -.21935785177E-03 -.83623621037E-04 # 35276.759742 .25702495454E-02 -.79928226752E-03 -.30516103982E-03 # 12737.897648 .83252184238E-02 -.26009482323E-02 -.99216376947E-03 # 4969.3088174 .24354557943E-01 -.77168338732E-02 -.29539168556E-02 # 2061.7019486 .64017991148E-01 -.20879673171E-01 -.80043990071E-02 # 899.23503554 .14640202076 -.51028095384E-01 -.19775108477E-01 # 408.57784924 .27098676302 -.10775428883 -.42329936729E-01 # 191.82425836 .34896255029 -.18090576258 -.73987891728E-01 # 91.719327642 .23630014029 -.17296062655 -.74468965943E-01 # 41.887240518 .47542555777E-01 .11304321797 .54551534480E-01 # 21.001573274 -.23119840698E-02 .54255074079 .35850791644 # 10.420340663 .17826971660E-02 .44489739869 .42356437429 # 4.7664008086 -.82421516893E-03 .75538663145E-01 -.20351552660 # 2.2780750542 .35286352443E-03 -.92148448998E-03 -.71404660943 # 1.0339907955 -.14059291462E-03 .17672845365E-02 -.36757905358 # .25761804964 .49987676782E-04 -.34328586950E-03 -.15337695735E-01 # .11924732405 -.34873107233E-04 .23890821283E-03 .57199423407E-02 # .51292169082E-01 .10431401041E-04 -.72361145555E-04 -.14130001495E-02 # eigenvalue -378.8176563 -48.1674004 -6.3935791 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .11267768074E-06 # .87508997519E-06 # .46114556277E-05 # .19436967010E-04 # .71020503071E-04 # .23057562463E-03 # .68789130152E-03 # .18608068442E-02 # .46145110494E-02 # .98660531927E-02 # .17408882001E-01 # .17500986281E-01 # -.12793017480E-01 # -.90618323305E-01 # -.11002573393 # .61873238241E-01 # .25614387181 # .25972777220 # -.34874753331 # -.59563297254 # -.23726828377 # eigenvalue -.4242055 # occupation 2.0000000 # 2p 3p 4p # 14786.973223 .10996421710E-03 -.41610746763E-04 -.67689125243E-05 # 3501.8544930 .97203481794E-03 -.36915732392E-03 -.60570372619E-04 # 1137.1830714 .55098489731E-02 -.20989491204E-02 -.34170303724E-03 # 434.37734162 .23364413992E-01 -.90179290089E-02 -.14820491244E-02 # 183.68162232 .77242907166E-01 -.30500429625E-01 -.49814696556E-02 # 83.306519653 .19310900834 -.79640903027E-01 -.13193074491E-01 # 39.524476975 .33954067797 -.14758176812 -.24267935809E-01 # 19.350047416 .35842162411 -.16072443423 -.27207747644E-01 # 9.5827424333 .16693643392 .41758624827E-01 .11179187746E-01 # 4.5873021341 .22618676257E-01 .38525715172 .73043179111E-01 # 2.1320520693 .13725320308E-02 .48299479541 .10586736771 # .95092353909 .35525075478E-03 .22105564315 .37546339007E-01 # .30300711127 .25079049860E-04 .15743147064E-01 -.24673548638 # .11104097912 -.70942592609E-05 -.19558998560E-02 -.55064239751 # .39949632959E-01 .10458590557E-05 .67036551567E-03 -.35444639858 # eigenvalue -42.4930214 -4.4813393 -.2082005 # occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333 # 3d # 161.00917796 -.47917810582E-02 # 47.883072760 -.35071503152E-01 # 17.650116041 -.13256746779 # 7.1599837927 -.29461022664 # 2.9338105942 -.39520422787 # 1.1517716727 -.33865651652 # .40902800525 -.14030668679 # eigenvalue -1.1921173 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 2P(DZ) basis=ga DZ $ehtao * 2P(DZ) ehtdata (4d20.14) # SCF energy is -1923.1570192810 a.u. # 1 s eigenvalue=-.37880682397662D+03 nsaos=8 .37223212880516D+00 .69469931055367D+00 .36812763307970D-01-.13451651686686D-01 .49074613853997D-02-.19857465434637D-02 .48662309710691D-03-.22748745154024D-03 2 s eigenvalue=-.48148799963237D+02 nsaos=8 .12532785058042D+00 .37301842468051D+00-.56312746984337D+00-.54138875155907D+00 -.54910821288611D-01 .68270421976798D-02-.16444612423307D-02 .75528607727265D-03 3 s eigenvalue=-.63796010909107D+01 nsaos=8 -.48193972485431D-01-.15458509556109D+00 .34694073763097D+00 .48164167666115D+00 -.60054176957259D+00-.67960339650525D+00-.27157160427901D-01 .91782375048539D-02 4 s eigenvalue=-.42021171960591D+00 nsaos=8 .11176197626553D-01 .36249077124984D-01-.86377286793653D-01-.12350136712005D+00 .18624167504887D+00 .35967229241256D+00-.62822950204178D+00-.52027657469092D+00 1 p eigenvalue=-.42483270039189D+02 nsaos=6 .82167458617790D-01 .90399636883608D+00 .98300324953594D-01 .30611741335326D-02 -.98554439194166D-04 .31067712115811D-04 2 p eigenvalue=-.44701987106119D+01 nsaos=6 -.31457552548944D-01-.38441315761171D+00 .24029540301835D+00 .86784990183710D+00 .17767331689326D-01-.31296092562977D-02 3 p eigenvalue=-.20559461561373D+00 nsaos=6 .50714840577378D-02 .62720178118092D-01-.47866317682480D-01-.17090999232125D+00 .43386222458947D+00 .69304201089114D+00 1 d eigenvalue=-.11773190246274D+01 nsaos=2 .84489118507732D+00 .29826512452330D+00 $end