# RCS ##################################################################### # $Id: zr,v 1.1 1992/04/28 11:07:11 cd02 Exp $ # $Log: zr,v $ # Revision 1.1 1992/04/28 11:07:11 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR ZIRKONIUM # (fully optimized) # ############################################################################### # Roothaan parameters for Zr(3F) in symmetry Oh: # a = 1 b = 2 # Roothaan parameters for Zr(VALENCE 3d(2)4s(2)) in symmetry I: # a = 5/9 b = 5/9 ############################################################################### # * zr (17s11p8d)[6s3p3d] zr sv # zr (17s11p8d) / [6s3p3d] {633311/533/521} # SCF energy is -3538.5429604064 a.u. (virial theorem = 2.000000003) # optimized for atomic ground state 3F # H. Horn, Dec. 1991 * 6 s 149544.05850 .40699978661E-02 22453.275098 .31210945100E-01 5108.8043152 .15526352122 1443.0988367 .54498896737 471.07206624 1.1215941793 162.96892048 .89758364874 3 s 312.11634587 -.11938714283 38.046627762 .67730459499 16.018043115 .46283600352 3 s 28.906826802 -.26463408786 5.0573718600 .82807663939 2.2856995852 .37452035742 3 s 3.7108753391 -.30788419384 .76782821725 .83732858631 .35214962375 .46750082947 1 s .58912888553E-01 1.0000000000 1 s .23188542677E-01 1.0000000000 5 p 2109.1630760 .18528758647E-01 498.52175019 .14193439211 158.96858506 .57489936762 58.133991619 1.1842530883 22.039623218 .81140715511 3 p 12.016333621 .35898917743 5.0932274025 .59107352474 2.2205631174 .20975829665 3 p 1.2072329198 .46941075379 .51702841645 .56097338378 .20983226260 .14607936125 5 d 184.76411780 .12492341021E-01 54.370553555 .81905460540E-01 19.725144179 .25321182016 7.6175883433 .39224367964 2.9100256677 .25136244884 2 d 1.8780854487 .15695411043 .63312302076 .45034772075 1 d .18934609427 1.0000000000 * zr (17s11p8d)[12s7p4d] zr dz # zr (17s11p8d) / [12s7p4d] {611111111111/5111111/5111} # SCF energy is -3538.9140088956 a.u. (virial theorem = 1.999999999) # dec. 23, 1991 h.horn * 6 s 2257007.7250 .10074068280E-03 338119.21822 .78274457142E-03 76942.580222 .41050487293E-02 21772.258925 .17188775211E-01 7068.2546096 .61283601478E-01 2508.6517868 .18913534868 1 s 943.42976657 1.0000000000 1 s 373.64743072 1.0000000000 1 s 154.26714866 1.0000000000 1 s 50.517774060 1.0000000000 1 s 21.959865177 1.0000000000 1 s 7.2760314538 1.0000000000 1 s 3.3977402942 1.0000000000 1 s .89997020968 1.0000000000 1 s .42044746525 1.0000000000 1 s .72557557253E-01 1.0000000000 1 s .29434161926E-01 1.0000000000 5 p 9179.7529307 -.13286246406E-02 2175.5924613 -.11462932946E-01 704.20662869 -.61274395213E-01 266.59974029 -.23165053950 110.60285720 -.60296324254 1 p 48.168936727 1.0000000000 1 p 21.625894604 1.0000000000 1 p 8.3136002903 1.0000000000 1 p 3.4766123354 1.0000000000 1 p 1.0425280060 1.0000000000 1 p .37316585120 1.0000000000 5 d 275.25303431 .87138454085E-02 82.118690353 .64440494870E-01 30.538259185 .23988249817 12.464915131 .48994764585 5.1863377989 .53824386917 1 d 2.1132958409 1.0000000000 1 d .64352325749 1.0000000000 1 d .18046392009 1.0000000000 * zr ecp-28-mwbopt zr ecp-28-mwbopt 9s7p6d # zr (9s7p6d) / [6s4p4d] {411111/4111/3111} # SCF energy is -46.4107439868 a.u. # jan. 17, 1992 h.horn * 4 s 11.300128337 -.13233056890 8.5739220913 .43366873713 5.9578287429 -.29914486551 3.1540919884 -.46102721018 1 s .82760149109 1.0000000000 1 s .38084528241 1.0000000000 1 s .90809469937E-01 1.0000000000 1 s .46297410017E-01 1.0000000000 1 s .22670106796E-01 1.0000000000 4 p 8.5431383724 .38722032239E-01 4.5091951536 -.18923180809 2.5658005514 -.13979332060E-01 1.1705407508 .41874713175 1 p .58663178197 1.0000000000 1 p .28891473634 1.0000000000 1 p .11950080434 1.0000000000 3 d 9.4255852978 -.76877695198E-02 6.9700646759 .13705564465E-01 1.2921999471 -.16508120120 1 d .53827106663 1.0000000000 1 d .21303152577 1.0000000000 1 d .77298993858E-01 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Zr(VALENCE) 17s11p8d (uncontracted) <--- # SCF energy is -3538.9305888828 a.u. (virial theorem = 1.999999998) # taken from : # handbook of gaussian basis sets, r.poirier, r.kari, i.csizmada # reoptimized # dec. 23, 1991 h.horn ############################################################################### # exponents coefficients # 1s 2s 3s # 1661633.6734 .84317833006E-04 .26735186320E-04 -.11113775572E-04 # 248972.08547 .65445139527E-03 .20876343284E-03 -.86550022089E-04 # 56667.728771 .34277343606E-02 .10875613455E-02 -.45285989051E-03 # 16049.977402 .14222762771E-01 .45977188110E-02 -.19062748428E-02 # 5235.4636091 .49350765402E-01 .16109846551E-01 -.67468391417E-02 # 1889.9746452 .14059665814 .49626681463E-01 -.20765472124E-01 # 737.49261373 .30376487363 .12047551383 -.52032949796E-01 # 306.88476354 .39835460001 .22409815168 -.99267656938E-01 # 133.91956684 .21981144450 .14272325198 -.72370605240E-01 # 47.324283166 .21239645492E-01 -.48118317089 .32531471698 # 20.804726065 -.39751683938E-02 -.62290141438 .58827855761 # 7.0509240234 .16142096350E-02 -.90252748703E-01 -.45862796563 # 3.2883403468 -.91117846811E-03 .16623619648E-01 -.79957254450 # .89271525849 .35751848496E-03 -.51930110911E-02 -.71409068864E-01 # .41136478506 -.18542382122E-03 .26906224925E-02 .18408332269E-01 # .72349161514E-01 .48489060342E-04 -.67572514776E-03 -.39199495927E-02 # .29110669734E-01 -.22481481846E-04 .31275846209E-03 .17707235739E-02 # eigenvalue -650.7028122 -91.3758810 -16.0525223 # occupation 2.0000000 2.0000000 2.0000000 # 4s 5s # -.41996116138E-05 .11081365978E-05 # -.32707015169E-04 .86361646716E-05 # -.17113289300E-03 .45142633669E-04 # -.72056889696E-03 .19033292506E-03 # -.25513867178E-02 .67283737458E-03 # -.78647846933E-02 .20789976655E-02 # -.19771414272E-01 .52137925808E-02 # -.38015686541E-01 .10079150968E-01 # -.28169445194E-01 .74068158747E-02 # .13338916889 -.35435413483E-01 # .26122724862 -.71060299434E-01 # -.26634371968 .76455177458E-01 # -.72218735710 .21533525643 # .64053568030 -.24572112664 # .66028246051 -.41273830079 # .25899397654E-01 .64253165873 # -.85099759833E-02 .53742385767 # eigenvalue -2.4166949 -.2053426 # occupation 2.0000000 2.0000000 # 2p 3p 4p # 6152.2124895 -.12876364196E-02 -.54905143656E-03 .19246479223E-03 # 1458.3986538 -.10878578151E-01 -.46694711825E-02 .16146029827E-02 # 471.14699477 -.55282513002E-01 -.24286873962E-01 .85607641716E-02 # 178.02870545 -.18701946802 -.85873364220E-01 .29944557755E-01 # 73.647733876 -.39130670388 -.19372628227 .70149622872E-01 # 32.131908219 -.40680445609 -.19410993724 .65445878069E-01 # 13.833046011 -.12910504052 .20693784766 -.90202859788E-01 # 6.1094090665 -.74920321336E-03 .60231237219 -.32105370478 # 2.7294950557 -.27342758651E-02 .32381573017 -.82349821766E-01 # .94534651476 .82571995224E-03 .21224108082E-01 .67276543227 # .34315519516 -.24892784663E-03 -.15786099384E-02 .46829505448 # eigenvalue -83.4765936 -13.0174669 -1.4845529 # occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000 # 3d 4d # 273.15562854 .70706614584E-02 .17742286851E-02 # 81.487203538 .52175883051E-01 .12643903806E-01 # 30.306253050 .19330256351 .49729322372E-01 # 12.370864092 .39313171843 .92804364077E-01 # 5.1472606830 .42887712391 .10660860521 # 2.0969279865 .17903657400 -.12156811501 # .63931780040 .10490461409E-01 -.54947354773 # .17955707369 -.57376397562E-03 -.54418585681 # eigenvalue -7.5127935 -.3043244 # occupation 5 * 2.0000000 5 * .4000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Zr(VALENCE,ecp) 9s7p6d (uncontracted) <--- # SCF energy is -46.4109825640 a.u. (ncore = 28) # obtained from zr 28-mwb 6s5p3d ("ZR-ECP(WB) DIRK ANDRAE") by decontraction # and reoptimization # jan. 17, 1992 h.horn ############################################################################### # exponents coefficients # 4s 5s # 11.393809019 -.13239031657 .42798167602E-01 # 8.6357460981 .41816475929 -.13828258613 # 5.6100198393 -.31621313337 .11469857511 # 3.0412092192 -.46312920451 .14339096615 # .85801210797 .75623424441 -.30381274809 # .40124983003 .53303677071 -.37560741661 # .11045634470 .33805363249E-01 .19155441810 # .59514690577E-01 -.12837178869E-01 .65765374000 # .25946405161E-01 .23890284110E-02 .34946074190 # eigenvalue -2.5367892 -.2155565 # occupation 2.0000000 2.0000000 # 4p # 8.5175750385 .37675496650E-01 # 4.4764776641 -.18875533484 # 1.7220588458 -.13951651869E-01 # 1.1510936789 .43742654888 # .55790488501 .51034234327 # .26321753218 .19571624995 # .99476525636E-01 .15276328809E-01 # eigenvalue -1.5117204 # occupation 3 * 2.0000000 # 4d # 10.237159512 -.57869694872E-02 # 6.4941491618 .13785842408E-01 # 1.3000837520 -.20961548725 # .54235239729 -.41990088027 # .21426000080 -.42008478278 # .77511326016E-01 -.19135584304 # eigenvalue -.2899042 # occupation 5 * .4000000 ############################################################################### * #=================================== ECP data ================================# $ecp * zr ecp-28-mwb # ZR MEFIT,WB Q=12 DIRK ANDRAE * ncore = 28 lmax = 3 f -21.09377605 2 7.5400000 -3.08069427 2 3.7700000 s-f 150.26759106 2 8.2000000 18.97621650 2 4.0897278 21.09377605 2 7.5400000 3.08069427 2 3.7700000 p-f 99.62212372 2 7.1100000 14.16873329 2 3.5967980 21.09377605 2 7.5400000 3.08069427 2 3.7700000 d-f 35.04512355 2 5.3500000 6.11125948 2 2.4918215 21.09377605 2 7.5400000 3.08069427 2 3.7700000 * #============================== EHT start vectors ============================# $ehtdef definitions= 2 Zr(VALENCE) basis=zr dz Zr(VALENCE,ecp) ncore= 28 basis=zr ecp-28-mwbopt $ehtao * Zr(VALENCE) ehtdata (4d20.14) # SCF energy is -3538.9140088956 a.u. # 1 s eigenvalue=-.65070281586897E+03 nsaos=12 -.14416423330966E+00-.26320206424344E+00-.41672606131776E+00-.28516515689645E+00 -.34482520812379E-01 .79503412964182E-02-.34935266549356E-02 .19709908922916E-02 -.78580079622919E-03 .41910724978911E-03-.10794492095046E-03 .50636074391042E-04 2 s eigenvalue=-.91373974799348E+02 nsaos=12 -.47783612848481E-01-.10203149660978E+00-.21009678885160E+00-.19781071359060E+00 .42387739263858E+00 .66936829721164E+00 .10679762732220E+00-.20755737670524E-01 .65533112884537E-02-.34513357787244E-02 .85699311795873E-03-.40128350620408E-03 3 s eigenvalue=-.16051292338593E+02 nsaos=12 -.19935620986985E-01-.43698730095818E-01-.92209850888182E-01-.96470882062370E-01 .27810241134572E+00 .62207954861506E+00-.39488462751997E+00-.84354588862879E+00 -.80978252970367E-01 .22147364062705E-01-.46138903446081E-02 .21116009386315E-02 4 s eigenvalue=-.24158717940505E+01 nsaos=12 .75392874809692E-02 .16601863473300E-01 .35182126835200E-01 .37518462113689E-01 -.11388291555817E+00-.27343958543158E+00 .22390476354645E+00 .74821429105453E+00 -.60344111676825E+00-.68661719094695E+00-.28689549148362E-01 .97270734488609E-02 5 s eigenvalue=-.20498594323130E+00 nsaos=12 .19866914863524E-02 .43726263494687E-02 .92980191055637E-02 .98779571184178E-02 -.30172992494661E-01-.74108255285568E-01 .64260713457215E-01 .22177758478995E+00 -.22879919330011E+00-.42299840511694E+00 .62783296412518E+00 .54911815151416E+00 1 p eigenvalue=-.83476783250954E+02 nsaos=7 .39951632963757E+00-.43378733652945E+00-.27937207727868E+00-.38572499967300E-01 .30398730743828E-02-.10558022815668E-02 .36833395579803E-03 2 p eigenvalue=-.13015307236902E+02 nsaos=7 .18225246407212E+00-.23691543539503E+00-.18816006990078E-01 .54764019203474E+00 .51154711506420E+00 .50601502634246E-01-.69869294298658E-02 3 p eigenvalue=-.14830970129633E+01 nsaos=7 -.64305716124124E-01 .84562796164479E-01 .12067904777240E-02-.27416442151903E+00 -.22384639475062E+00 .62140539792243E+00 .54122515375299E+00 1 d eigenvalue=-.75119752502187E+01 nsaos=4 .89650580537673E+00 .18148689786094E+00 .10894674078364E-01-.63577857323864E-03 2 d eigenvalue=-.30346827794412E+00 nsaos=4 -.21888067954434E+00 .11781417965274E+00 .54875232434739E+00 .54695763453403E+00 * Zr(VALENCE,ecp) ehtdata (4d20.14) # SCF energy is -46.4107439868 a.u. # 1 s eigenvalue=-.25369652906973D+01 nsaos=6 .50209855480648D+00 .79653196862138D+00 .48983068663375D+00 .22444567099088D-01 -.10270810612039D-01 .25631090393146D-02 2 s eigenvalue=-.21547498622698D+00 nsaos=6 -.17093651659362D+00-.33980666411912D+00-.34280752625398D+00 .42251643843261D+00 .55901690146998D+00 .21951761887539D+00 1 p eigenvalue=-.15118902680040D+01 nsaos=4 .32512524795341D+00 .49753670369437D+00 .22381043197844D+00 .25390526811660D-01 1 d eigenvalue=-.29005662723543D+00 nsaos=4 -.20883516903738D+00 .42062149449029D+00 .41786099771472D+00 .18994347048735D+00 $end