# RCS ##################################################################### # $Id: ge,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: ge,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:06:37 chris # basissets SVP, DZP # # Revision 1.1 1992/04/28 11:06:23 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR GERMANIUM # (fully optimized) # ############################################################################### # HF limit : E(3P) = -2075.3597 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Ge(3P) in symmetry I: # a = 3/4 b = 3/2 ############################################################################### # * ge SV # ge (14s10p5d) / [5s4p2d] {63311/5311/41} # optimized for atomic ground state Ge(3P) # SCF energy is -2075.0461658896 a.u. (virial theorem = 1.999999995) # A.Schaefer, Feb. 1992 * 6 s 93889.836642 .14233976060E-02 14097.497528 .10910795654E-01 3207.5477309 .54183705943E-01 905.76727269 .18922820349 295.11014693 .38612847001 101.84713141 .30164050736 3 s 196.56719662 -.11118770940 23.405292522 .64616007369 9.6839116702 .44188904568 3 s 17.269736544 -.23027421375 2.8964622160 .73017169398 1.2553621412 .46197222255 1 s .20213081492 1.0000000000 1 s .73867910982E-01 1.0000000000 5 p 1259.2085995 .90115464252E-02 297.15626382 .67986841689E-01 94.353387522 .26853856488 34.176329677 .53659649219 12.816139615 .35633514961 3 p 6.8471029784 .33900693119 2.7717363939 .56809365264 1.1458418175 .27246539884 1 p .30679631536 1.0000000000 1 p .89283644115E-01 1.0000000000 4 d 74.782168177 .25755860205E-01 21.310849759 .14536816132 7.3464792363 .37134209859 2.5656271395 .48002998436 1 d .81981773070 .28978790744 * ge SVP * -> ge SV -> ge P * ge DZ # ge (14s11p5d) / [8s6p2d] {62111111/331211/41} # optimized for atomic ground state Ge(3P) # SCF energy is -2075.2541874462 a.u. (virial theorem = 2.000000003) # H.Horn, Feb. 1992 * 6 s 538981.20859 -.21200860409E-03 80785.768954 -.16445989897E-02 18387.321539 -.85660702046E-02 5210.3369514 -.34946370611E-01 1707.4890772 -.11406152082 627.54854073 -.27936327962 2 s 250.56696133 -.39100943355 102.39333101 -.30845092051 1 s 25.923923344 1.0000000000 1 s 11.389081191 1.0000000000 1 s 3.7472808901 1.0000000000 1 s 1.5027733307 1.0000000000 1 s .24441033890 1.0000000000 1 s .91205393545E-01 1.0000000000 3 p 3196.8571212 .15092965988E-02 758.78574707 .12488543624E-01 246.40186162 .60253286742E-01 3 p 94.429089481 .22636609656 39.602333266 .43152371868 17.394023219 .39496423014 1 p 7.5468872383 1.0000000000 2 p 3.1497947773 .59773652861 1.2651485767 .34946772770 1 p .30024031728 1.0000000000 1 p .87319187211E-01 1.0000000000 4 d 74.776447903 .25760221955E-01 21.307762727 .14540991775 7.3452966023 .37136367703 2.5656881541 .48003150467 1 d .81988587339 1.0000000000 * ge DZP * -> ge DZ -> ge P * ge P # additional d-GTO # Ref.: PSD 16 (Huzinaga), p. 23 * 1 d .246 1.000 * ge (14s11p5d)[8s6p2d] # ge (14s11p5d) / [8s6p2d] {62111111/611111/41} # optimized for atomic ground state Ge(3P) # SCF energy is -2075.2390417454 a.u. (virial theorem = 1.999999999) # H.Horn, Feb. 1992 * 6 s 538958.83533 -.21071821334E-03 80782.422711 -.16345885209E-02 18386.560887 -.85139277497E-02 5210.1200364 -.34733605714E-01 1707.4215618 -.11336580786 627.52961207 -.27765176948 2 s 250.56333819 -.38857658650 102.39310307 -.30653150399 1 s 25.924361082 1.0000000000 1 s 11.389595135 1.0000000000 1 s 3.7482581243 1.0000000000 1 s 1.5029848371 1.0000000000 1 s .24408984785 1.0000000000 1 s .91073505004E-01 1.0000000000 6 p 3422.3427834 .15434466457E-02 811.11745243 .12900928274E-01 261.45932173 .64317682660E-01 98.356376169 .21016666794 40.286022624 .41715374584 17.262882953 .38360427890 1 p 7.1184767664 1.0000000000 1 p 2.9637967207 1.0000000000 1 p 1.2005917075 1.0000000000 1 p .27682207162 1.0000000000 1 p .82701780281E-01 1.0000000000 4 d 74.790227510 .25754776183E-01 21.313162441 .14538071512 7.3470640817 .37137057817 2.5662578101 .48002828195 1 d .82008735558 1.0000000000 * ############################################################################### # atomic SCF calculation of ---> Ge(3P) 14s11p5d <--- # SCF energy is -2075.2822606693 a.u. (virial theorem = 2.000000000) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 521989.77933 -.20436591987E-03 .63774124662E-04 .24539521580E-04 # 78241.594838 -.15861621031E-02 .49142576346E-03 .18993941179E-03 # 17808.091089 -.82454022479E-02 .25993192927E-02 .99898378022E-03 # 5043.0588167 -.33657791855E-01 .10605710279E-01 .41190841080E-02 # 1644.7541113 -.11011312348 .37155734783E-01 .14354019683E-01 # 593.48304977 -.27356113441 .10057810455 .40036862834E-01 # 231.36533601 -.42108591576 .21440366320 .86582170119E-01 # 94.763062566 -.27667947082 .17826315892 .81585834074E-01 # 29.274156490 -.29222303670E-01 -.47772902337 -.29346743315 # 12.450170141 .65926965672E-02 -.63560440272 -.53680573382 # 3.6463499508 -.22439715428E-02 -.72222396432E-01 .56378622444 # 1.5025050359 .10386521773E-02 .12727726420E-01 .69473027628 # .24503153792 -.26967001613E-03 -.29611380552E-02 .31571235680E-01 # .91593354465E-01 .12289395521E-03 .13293434532E-02 -.98938786547E-02 # eigenvalue -405.2355329 -52.1395939 -7.1797990 # occupation 2.0000000 2.0000000 2.0000000 # 4s # -.62722461263E-05 # -.48625674555E-04 # -.25517929554E-03 # -.10557381571E-02 # -.36669679558E-02 # -.10305166440E-01 # -.22220708735E-01 # -.21527445822E-01 # .80672746616E-01 # .15249779385 # -.19804737567 # -.40740213789 # .64773110814 # .52220324964 # eigenvalue -.5494962 # occupation 2.0000000 # 2p 3p 4p # 3568.6547196 .14585961374E-02 .56276936855E-03 .11146433490E-03 # 845.83779514 .12215916137E-01 .47347230446E-02 .92103636875E-03 # 272.76272177 .61039801032E-01 .24260575916E-01 .48265356666E-02 # 102.68977951 .20079240220 .83084910058E-01 .16226220874E-01 # 42.148672661 .40392341339 .18003713078 .36637862428E-01 # 18.148817291 .39699771322 .16632643376 .30785953193E-01 # 7.5932409232 .11054954706 -.21938349173 -.48066594717E-01 # 3.1963471842 .72761864190E-04 -.58201306575 -.15597987224 # 1.2743187406 .21277259952E-02 -.34776774811 -.63233087152E-01 # .28257695853 -.37471917863E-03 -.19249451491E-01 .50408547958 # .84089689047E-01 .13225706162E-03 .34840268561E-02 .61821434473 # eigenvalue -46.2263666 -5.1513892 -.2842384 # occupation 3 * 2.0000000 3 * 2.0000000 3 * .6666667 # 3d # 74.762512892 -.25767442215E-01 # 21.302405755 -.14544145305 # 7.3435540643 -.37137706889 # 2.5650975028 -.47999688757 # .81969199447 -.28968126915 # eigenvalue -1.6202589 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 3P(DZ) basis=ge DZ $ehtao * 3P(DZ) ehtdata (4d20.14) # SCF energy is -2075.2541874462 a.u. # 1 s eigenvalue=-.40523389984477D+03 nsaos=8 -.37158327423764D+00-.69496034330709D+00 .37574661099523D-01-.14096751484588D-01 .53491361117601D-02-.22144611175900D-02 .57481799590247D-03-.26186425061835D-03 2 s eigenvalue=-.52131809639667D+02 nsaos=8 -.12554047142953D+00-.37450757567887D+00-.56243079847266D+00-.54040280511609D+00 -.57092287591864D-01 .69630218421863D-02-.17429760646235D-02 .78351310592947D-03 3 s eigenvalue=-.71777951435091D+01 nsaos=8 -.48786704275070D-01-.15688149312579D+00-.35076139048842D+00-.48960437522948D+00 .58071441948188D+00 .70106851374327D+00 .30910595516702D-01-.96261373795593D-02 4 s eigenvalue=-.54906911734569D+00 nsaos=8 .12487947803024D-01 .40610080304470D-01 .96465837325396D-01 .14014059835445D+00 -.20236653369090D+00-.41017131677797D+00 .65094046146136D+00 .51923460882638D+00 1 p eigenvalue=-.46226995190672D+02 nsaos=6 .81484272772110D-01 .90148487587826D+00 .10182067163205D+00 .33273416412602D-02 -.15130277619145D-03 .46841002792897D-04 2 p eigenvalue=-.51513035355167D+01 nsaos=6 .31663974336150D-01 .38967720982020D+00-.23336434401915D+00-.87170204187490D+00 -.19553823186972D-01 .30898492449086D-02 3 p eigenvalue=-.28393862239525D+00 nsaos=6 .61786384043508D-02 .77032757178754D-01-.57180082698078D-01-.21152726913186D+00 .48388128946911D+00 .64680126272328D+00 1 d eigenvalue=-.16204742000157D+01 nsaos=2 .84563263328552D+00 .28967634772613D+00 $end