# RCS ##################################################################### # $Id: ne,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: ne,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 11:22:15 chris # basissets SVP, DZP, TZP added # # Revision 1.1 1992/04/28 11:06:46 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR NEON # (fully optimized) # ############################################################################### # HF limit : E(1S) = -128.54710 a.u. (C. Froese Fischer, 1977) ############################################################################### # * ne SV # ne (7s4p) / [3s2p] {511/31} # SCF energy is -128.37640681003 a.u. (virial theorem = 2.000000000) # A.Schaefer, Jan. 92 * 5 s 3598.9736625 -.53259297003E-02 541.32073112 -.39817417969E-01 122.90450062 -.17914358188 34.216617022 -.46893582977 10.650584124 -.44782537577 1 s 1.3545953960 1.0000000000 1 s .41919362639 1.0000000000 3 p 28.424053785 -.46031944795E-01 6.2822510953 -.23993183041 1.6978715079 -.50871724964 1 p .43300700172 1.0000000000 * ne SVP * -> ne SV -> ne P * ne DZ # ne (8s4p) / [4s2p] {5111/31} # SCF energy is -128.4675279880 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 * 5 s 10880.939306 -.17016204009E-02 1633.3374648 -.13062531102E-01 371.49062178 -.65282334141E-01 104.45545964 -.23451307991 32.988575872 -.55500082895 1 s 10.820620157 1.0000000000 1 s 1.9072526872 1.0000000000 1 s .54586681979 1.0000000000 3 p 28.391507535 .46446491393E-01 6.2702151539 .24193624405 1.6963316642 .51206996598 1 p .43248286376 1.0000000000 * ne DZP * -> ne DZ -> ne P * ne TZ # ne (10s6p) / [6s3p] {511111/411} # SCF energy is -128.5408109343 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 * 5 s 25558.398320 -.50572691973E-03 3832.9404804 -.39112485853E-02 872.21073777 -.20134823525E-01 246.53755414 -.79223427275E-01 79.658394864 -.23675798479 1 s 27.919799646 1.0000000000 1 s 10.207131664 1.0000000000 1 s 2.7883186671 1.0000000000 1 s 1.1153994748 1.0000000000 1 s .38234010539 1.0000000000 4 p 99.760966431 .65648661623E-02 23.167688953 .45958151534E-01 7.1133898669 .17349981025 2.4418574365 .36486075150 1 p .83442063174 1.0000000000 1 p .26639881093 1.0000000000 * ne TZP * -> ne TZ -> ne P * ne P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d 1.888 1.000 * ne (9s5p)[5s3p] # ne (9s5p) / [5s3p] {51111/311} # SCF energy is -128.5276822805 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 * 5 s 20266.932875 -.70907696416E-03 3040.1057052 -.54757667333E-02 691.88432623 -.28009944334E-01 195.72502767 -.10773027952 63.504970417 -.30196470673 1 s 22.539870013 1.0000000000 1 s 8.3797265683 1.0000000000 1 s 1.6614610241 1.0000000000 1 s .48983648173 1.0000000000 3 p 54.756753059 -.17165407822E-01 12.440629882 -.10779792845 3.6819653959 -.32223698216 1 p 1.1443605965 1.0000000000 1 p .33086161036 1.0000000000 * ne (11s7p)[6s4p] # ne (11s7p) / [6s4p] {611111/4111} # SCF energy is -128.5445531091 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 * 6 s 61048.000120 -.19682029125E-03 9149.3065762 -.15271325720E-02 2082.0949756 -.79642292086E-02 589.11244268 -.32714379951E-01 191.21572973 -.11016605762 67.692869598 -.29510884991 1 s 25.107923933 1.0000000000 1 s 9.4812724488 1.0000000000 1 s 2.5044729033 1.0000000000 1 s 1.0074778194 1.0000000000 1 s .35891189179 1.0000000000 4 p 174.99457842 -.25955698320E-02 41.183305817 -.19666923271E-01 12.905715328 -.85223009002E-01 4.6431715537 -.23091681754 1 p 1.7476880161 1.0000000000 1 p .64323175890 1.0000000000 1 p .22296740637 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 8s4p (uncontracted) <--- # SCF energy is -128.4817072860 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 8s4p E(1S)=-128.48052504 by reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 8781.6343025 -.17858393574E-02 .42353752382E-03 # 1318.8016878 -.13674003927E-01 .31791015126E-02 # 300.19293700 -.67064457694E-01 .16607492988E-01 # 84.732396626 -.22842790741 .57529161061E-01 # 27.249648921 -.46297753656 .15891326185 # 9.3958910787 -.35931476697 .15937364298 # 1.7096816130 -.25419690619E-01 -.54488965996 # .50164806296 .49656366891E-02 -.58799674198 # eigenvalue -32.7625067 -1.9182001 # occupation 2.0000000 2.0000000 # 2p # 28.386432278 .46090318774E-01 # 6.2703232566 .24012778142 # 1.6953858943 .50862337307 # .43186665804 .45580067502 # eigenvalue -.8318294 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 9s5p <--- # SCF energy is -128.5282683986 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 18135.571486 -.72451669364E-03 .16857908982E-03 # 2720.9659792 -.55810730837E-02 .13343379524E-02 # 619.51654319 -.28457860667E-01 .66397868549E-02 # 175.47686647 -.10739718131 .27357681916E-01 # 57.133297969 -.28966746335 .75847969618E-01 # 20.538341094 -.44922629818 .17503351904 # 7.8363161326 -.25993530741 .10838696709 # 1.6547747705 -.15211227090E-01 -.56695857398 # .48754750047 .21339157592E-02 -.56547719838 # eigenvalue -32.7680768 -1.9251433 # occupation 2.0000000 2.0000000 # 2p # 54.752198336 -.17127665597E-01 # 12.440014270 -.10755341634 # 3.6819084426 -.32148624569 # 1.1443688938 -.48479608882 # .33084439245 -.33318956642 # eigenvalue -.8445361 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 10s6p <--- # SCF energy is -128.5413027618 a.u. (virial theorem = 2.000000001) # derived from hondo tz10s6p # E(1S)=-128.540448 (contracted 62111 / 411), # E(1S)=-128.540944 (uncontracted) by decontraction and reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 23889.581109 -.51363394284E-03 -.12053522439E-03 # 3582.9288168 -.39695804303E-02 -.93654056840E-03 # 815.40723262 -.20390224054E-01 -.48316681237E-02 # 230.66547899 -.79454964124E-01 -.19501914435E-01 # 74.828522411 -.23097465716 -.60779454442E-01 # 26.553247956 -.43228638533 -.14273970357 # 9.8880329322 -.34869043759 -.17690148935 # 2.8185338035 -.43501216736E-01 .18055659497 # 1.0957394534 .76891480100E-02 .60572825191 # .37686271747 -.23884764262E-02 .36221069998 # eigenvalue -32.7703709 -1.9291471 # occupation 2.0000000 2.0000000 # 2p # 99.765324227 .65584852524E-02 # 23.168129079 .45919210241E-01 # 7.1135137326 .17333335648 # 2.4420700527 .36451769046 # .83446062725 .43811914305 # .26638073705 .24193948293 # eigenvalue -.8488494 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 11s7p <--- # SCF energy is -128.5452957793 a.u. (virial theorem = 2.000000000) # derived from Huzinaga 11s7p E(1S)=-128.54475611 by reoptimization # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 50074.803609 -.20395852257E-03 -.48014070195E-04 # 7505.7595480 -.15820455158E-02 -.37066872370E-03 # 1708.2380534 -.82257763318E-02 -.19520988792E-02 # 483.62708916 -.33482314340E-01 -.79650302771E-02 # 157.52273710 -.10911951027 -.27408232547E-01 # 56.515113068 -.26965194082 -.73080084204E-01 # 21.689099447 -.42432090990 -.15277550905 # 8.5950473525 -.28255799137 -.14745751086 # 2.4970656354 -.28354171759E-01 .25519720232 # .96713227437 .46723152834E-02 .59471121612 # .34704225458 -.16159620469E-02 .30465173627 # eigenvalue -32.7717221 -1.9299538 # occupation 2.0000000 2.0000000 # 2p # 174.99435045 -.25791708764E-02 # 41.180874438 -.19543968326E-01 # 12.905326407 -.84688810335E-01 # 4.6428437269 -.22945893870 # 1.7478067876 -.37768419793 # .64332155155 -.38360836348 # .22295002475 -.17565352357 # eigenvalue -.8499180 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 13s9p <--- # SCF energy is -128.5468510471 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 181770.78571 .40768808613E-04 -.95911373390E-05 # 27228.485263 .31688009756E-03 -.74236129657E-04 # 6196.7260908 .16616705789E-02 -.39229437937E-03 # 1755.0099196 .69565220442E-02 -.16344504278E-02 # 572.44536814 .24609469684E-01 -.59116525560E-02 # 206.57763682 .74290074220E-01 -.18103737580E-01 # 80.424858200 .18335985001 -.48656644719E-01 # 33.191658455 .33604962919 -.10094498251 # 14.366176653 .36287907680 -.16109974700 # 6.3667398037 .15335055843 -.72559573967E-01 # 2.1830544981 .10711494982E-01 .33452479241 # .84532657321 -.28984874577E-03 .57282484016 # .31633780129 .44085240392E-03 .24617463151 # eigenvalue -32.7723227 -1.9303066 # occupation 2.0000000 2.0000000 # 2p # 498.42744129 .43118637179E-03 # 118.14634713 .36202284267E-02 # 38.035430333 .18244039018E-01 # 14.183585074 .65141248209E-01 # 5.7863196168 .16707971708 # 2.4600769305 .29267974332 # 1.0421216163 .35370811451 # .42975513995 .28052716896 # .16886233227 .93738234817E-01 # eigenvalue -.8503373 # occupation 3 * 2.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Ne(1S) 15s10p <--- # SCF energy is -128.5470422103 a.u. (virial theorem = 2.000000001) # H.Horn, Jan. 92 ############################################################################### # exponents coefficients # 1s 2s # 497899.99574 -.11577142461E-04 .27178994693E-05 # 74562.185721 -.90006507744E-04 .21149894019E-04 # 16968.384999 -.47312030286E-03 .11109095954E-03 # 4806.0095027 -.19930701742E-02 .46938091670E-03 # 1567.7540000 -.71990553073E-02 .16989686948E-02 # 565.86748596 -.22910911475E-01 .54781553864E-02 # 220.57795446 -.64193033667E-01 .15697290506E-01 # 91.286691044 -.15305960128 .39765890744E-01 # 39.557471262 -.28832804503 .84185158366E-01 # 17.748356185 -.36423362773 .14081345380 # 8.0692018414 -.22047060039 .12667110057 # 3.2823714687 -.31364912938E-01 -.11315338997 # 1.4744532940 .13233682206E-02 -.43662502625 # .62792697657 -.14788278965E-02 -.46660422300 # .25968349850 .12970195003E-03 -.14331797572 # eigenvalue -32.7724138 -1.9303748 # occupation 2.0000000 2.0000000 # 2p # 815.76937401 .18367799665E-03 # 193.35502390 .15843983852E-02 # 62.608863159 .84140448502E-02 # 23.612622839 .32191584965E-01 # 9.7641961397 .93933723032E-01 # 4.2817772730 .20047732271 # 1.9152348087 .30310094127 # .84774100839 .32975126000 # .36604504525 .23673091079 # .15100205188 .69122770736E-01 # eigenvalue -.8503927 # occupation 3 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=ne DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -128.4675279880 a.u. # 1 s eigenvalue=-.32764308395892D+02 nsaos=4 .63236163902572D+00-.42880424090565D+00-.40679770363863D-01 .88415016185931D-02 2 s eigenvalue=-.19116441662836D+01 nsaos=4 .17335782816412D+00-.21525048244084D+00 .48134314295807D+00 .65660072662734D+00 1 p eigenvalue=-.83156614710041D+00 nsaos=2 .69606724185763D+00 .45599973426367D+00 $end