# RCS ##################################################################### # $Id: as,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: as,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:07:01 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:00:31 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR ARSENIC # (fully optimized) # ############################################################################### # HF limit : E(4S) = -2234.2386 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for As(4S) in symmetry I: # a = 1 b = 2 ############################################################################### # * as SV # as (14s10p5d) / [5s4p2d] {63311/5311/41} # optimized for atomic ground state As(4S) # SCF energy is -2233.9080800483 a.u. (virial theorem = 2.000000005) # H.Horn, Feb. 1992 * 6 s 100146.52554 .14258349617E-02 15036.861711 .10930176963E-01 3421.2902833 .54294174610E-01 966.16965717 .18976078153 314.87394026 .38775195453 108.70823790 .30402812040 3 s 209.54238950 -.11162094204 25.038221139 .64697607762 10.390964343 .44223608673 3 s 18.555090093 -.22994190569 3.1281217449 .73319107613 1.3884885073 .45533653943 1 s .24714362141 1.0000000000 1 s .91429428670E-01 1.0000000000 5 p 1355.6443507 .89182507898E-02 319.99929270 .67454750717E-01 101.67734092 .26759772110 36.886323845 .53776844520 13.861115909 .35992570244 3 p 7.4260666912 .34036849637 3.0316247187 .57030149334 1.2783078340 .26606170238 1 p .37568503356 1.0000000000 1 p .11394805454 1.0000000000 4 d 84.445514539 .24518402724E-01 24.190416102 .14107454677 8.4045015119 .36875228915 2.9808970748 .48409561362 1 d .97909243359 .28250268781 * as SVP * -> as SV -> as P * as DZ # as (14s11p5d) / [8s6p2d] {62111111/331211/41} # optimized for atomic ground state As(4S) # SCF energy is -2234.1300405905 a.u. (virial theorem = 2.000000001) # A. Schaefer, Feb. 92 * 6 s 573690.51140 -.21423470465E-03 85988.183455 -.16618749677E-02 19571.474270 -.86561820675E-02 5546.0309804 -.35314044368E-01 1817.8361947 -.11523139395 668.63675492 -.28192647128 2 s 267.38795948 -.39133530320 109.41335253 -.31052652260 1 s 27.737766818 1.0000000000 1 s 12.238528675 1.0000000000 1 s 4.1265920360 1.0000000000 1 s 1.6835020306 1.0000000000 1 s .29954009858 1.0000000000 1 s .11318866642 1.0000000000 3 p 3425.0975358 -.14737377532E-02 813.08797098 -.12201465931E-01 264.28414769 -.58857336717E-01 3 p 101.51263702 -.20573148845 42.722350677 -.39286343807 18.845113977 -.36196397606 1 p 8.2254455309 1.0000000000 2 p 3.4766363492 -.59644553415 1.4285918301 -.35023592364 1 p .37149795090 1.0000000000 1 p .11244760708 1.0000000000 4 d 84.442621644 .24520468921E-01 24.188051726 .14110224322 8.4037833603 .36874385234 2.9811949434 .48410290060 1 d .97923123794 1.0000000000 * as DZP * -> as DZ -> as P * as P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .293 1.000 * as (14s11p5d)[8s6p2d] # as (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state As(4S) # SCF energy is -2234.1132559698 a.u. (virial theorem = 2.000000001) # H.Horn, Feb. 1992 * 6 s 573665.36948 -.21161180366E-03 85984.415412 -.16415284188E-02 19570.615395 -.85501994556E-02 5545.7875365 -.34881617787E-01 1817.7603545 -.11381904309 668.61554392 -.27846287830 2 s 267.38404881 -.38662245257 109.41321028 -.30678730065 1 s 27.738300967 1.0000000000 1 s 12.239164140 1.0000000000 1 s 4.1279549554 1.0000000000 1 s 1.6837898301 1.0000000000 1 s .29894982723 1.0000000000 1 s .11294012933 1.0000000000 6 p 3683.5835839 .15194409170E-02 873.05780110 .12716574124E-01 281.50202618 .63552505746E-01 105.95191594 .20847201590 43.445272562 .41581797524 18.648188069 .38415812946 1 p 7.7122248812 1.0000000000 1 p 3.2378573945 1.0000000000 1 p 1.3416681735 1.0000000000 1 p .34028303512 1.0000000000 1 p .10584163200 1.0000000000 4 d 84.451927051 .24517986731E-01 24.192205919 .14108757674 8.4049910474 .36876984264 2.9815414829 .48408531923 1 d .97937766602 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> As(4S) 14s11p5d <--- # SCF energy is -2234.1606745128 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 559919.75968 .20226680951E-03 -.63316820156E-04 .24623805159E-04 # 83926.435621 .15698994579E-02 -.48799983838E-03 .19056506246E-03 # 19101.914019 .81618515800E-02 -.25807197395E-02 .10025904824E-02 # 5409.4064252 .33328539778E-01 -.10536566225E-01 .41338384617E-02 # 1764.1911176 .10915583677 -.36926034542E-01 .14423437316E-01 # 636.54399236 .27188046516 -.10023180375 .40294518567E-01 # 248.10419398 .42087178163 -.21429806458 .87568283817E-01 # 101.58099633 .27924198423 -.18106626591 .83523288195E-01 # 31.475909987 .30031429246E-01 .47253261871 -.29328665571 # 13.437385618 -.68806100756E-02 .63862807277 -.54705839410 # 4.0086974476 .24240359262E-02 .75812150302E-01 .54387025664 # 1.6849317111 -.11490770990E-02 -.13528116257E-01 .71436158813 # .30001855267 .30955551813E-03 .31971145019E-02 .35344391347E-01 # .11358700567 -.13770400648E-03 -.14056216218E-02 -.10289248223E-01 # eigenvalue -432.5779002 -56.2999996 -8.0195796 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .67672457145E-05 # .52433555622E-04 # .27542140176E-03 # .11385105532E-02 # .39638889892E-02 # .11141823934E-01 # .24199485449E-01 # .23635461074E-01 # -.86629586111E-01 # -.16858578857 # .20914118943 # .45009256240 # -.66039837454 # -.52841423378 # eigenvalue -.6820825 # occupation 2.0000000 # 2p 3p 4p # 3887.2779120 -.14091489711E-02 .55163692341E-03 -.12353025549E-03 # 921.38746794 -.11824248481E-01 .46536267233E-02 -.10236990144E-02 # 297.23687794 -.59318376011E-01 .23913666092E-01 -.53795884729E-02 # 111.98503061 -.19650264698 .82558545696E-01 -.18243440677E-01 # 46.036651521 -.39979618505 .18068169175 -.41598305246E-01 # 19.874514020 -.40047929730 .17249174000 -.36301597299E-01 # 8.3860704769 -.11642148970 -.20867208076 .52357774291E-01 # 3.5587045967 -.69123732532E-03 -.58236510149 .17916747530 # 1.4472701026 -.21634064558E-02 -.35374187864 .74045911853E-01 # .34777798750 .41503324359E-03 -.20643116939E-01 -.53581167519 # .10769857707 -.14525564545E-03 .36380126218E-02 -.58880824041 # eigenvalue -50.1448668 -5.8715542 -.3661269 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.0000000 # 3d # 84.424282461 .24528819112E-01 # 24.181572276 .14113430144 # 8.4017590184 .36875894777 # 2.9804912063 .48406290604 # .97899916568 .28244202297 # eigenvalue -2.0988900 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 4S(DZ) basis=as DZ $ehtao * 4S(DZ) ehtdata (4d20.14) # SCF energy is -2234.1300405905 a.u. # 1 s eigenvalue=-.43257598995361D+03 nsaos=8 .37097259259619D+00 .69519899748168D+00-.38319544999992D-01 .14744671752422D-01 -.57966899602413D-02 .24433322336262D-02-.65855058841613D-03 .29277254763863D-03 2 s eigenvalue=-.56291604153201D+02 nsaos=8 .12573934071742D+00 .37590516622013D+00 .56182001135715D+00 .53939002174325D+00 .59131261949053D-01-.70409748027459D-02 .17934643093880D-02-.79229560439829D-03 3 s eigenvalue=-.80173521238562D+01 nsaos=8 .49383088553620D-01 .15918484852738D+00 .35479793026251D+00 .49750635115110D+00 -.56379128242509D+00-.71996293249417D+00-.34460690031921D-01 .99354441496713D-02 4 s eigenvalue=-.68144923597635D+00 nsaos=8 -.13588847232983D-01-.44302726211976D-01-.10497826277366D+00-.15470817139329D+00 .21490988393044D+00 .45301058990655D+00-.66316571072753D+00-.52612763122354D+00 1 p eigenvalue=-.50145406172146D+02 nsaos=6 .81038875281133D-01 .89931206716062D+00-.10467637950695D+00 .35591121242013D-02 .19864013100485D-03-.61113582485636D-04 2 p eigenvalue=-.58713989315709D+01 nsaos=6 .31962872966371D-01 .39507275647178D+00 .22863245083819D+00-.87423582981120D+00 .20760039742949D-01-.31080395649199D-02 3 p eigenvalue=-.36566953118867D+00 nsaos=6 .70606190437654D-02 .88495083298784D-01 .64343913105558D-01-.24418588462367D+00 -.51271963170297D+00-.62263946805601D+00 1 d eigenvalue=-.20990510281660D+01 nsaos=2 .84670092121690D+00 .28243353451208D+00 $end