# RCS ##################################################################### # $Id: zn,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: zn,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:05:27 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:07:09 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR ZINC # (fully optimized) # ############################################################################### # HF limit : E(1S) = -1777.8481 a.u. (C. Froese Fischer, 1977) ############################################################################### # * zn SV # zn (13s8p5d) / [5s2p2d] {53311/53/41} # SCF energy is -1777.5602821596 a.u. (virial theorem = 1.999999996) # optimized for atomic ground state Zn(1S) # H.Horn, Jan. 1992 * 6 s 82000.711629 .14210764000E-02 12312.471777 .10891499487E-01 2801.3944193 .54057188059E-01 790.99424302 .18847463904 257.56551079 .38346549346 88.814933400 .29723794197 3 s 171.86353716 -.11051849523 20.302534785 .64607716984 8.3464123068 .44220117322 3 s 14.847536940 -.22705309278 2.4495029507 .72433217935 .99845821824 .44836495592 1 s .11891307937 1.0000000000 1 s .42297428760E-01 1.0000000000 5 p 1071.5185372 .92767797235E-02 252.69712152 .69541149434E-01 80.100829126 .27156772564 28.903393172 .53401355573 10.768899879 .34501323446 3 p 5.6446212530 .34129600164 2.1678291347 .56390521973 .80540898341 .23676109735 4 d 56.088939191 .29588869140E-01 15.751908917 .158725714045 5.3115812367 .379762291591 1.7737904917 .468989591719 1 d .51975583665 .309071490776 * zn SVP * -> zn SV -> zn P * zn SVDP * -> zn SV -> zn DP * zn DZ # zn (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1777.7414723727 a.u. (virial theorem = 1.999999999) # H.Horn, Feb. 1992 * 6 s 472745.94164 -.21700994032E-03 70858.099484 -.16833756616E-02 16127.639733 -.87677495791E-02 4569.7614320 -.35768760798E-01 1496.9765379 -.11680698543 549.25646888 -.28670653074 2 s 218.59011012 -.42684317028 89.068823328 -.33251989916 1 s 22.475751693 1.0000000000 1 s 9.7836990852 1.0000000000 1 s 3.0476097903 1.0000000000 1 s 1.1751310173 1.0000000000 1 s .14336738100 1.0000000000 1 s .50761504256E-01 1.0000000000 3 p 2738.9909849 -.18709110259E-02 649.72995198 -.15461531483E-01 210.29129074 -.74752628792E-01 3 p 79.954360369 -.23286955460 33.131290448 -.44019359575 14.326395837 -.38736391445 1 p 6.0658646628 1.0000000000 1 p 2.3753719617 1.0000000000 1 p .86596317258 1.0000000000 3 d 56.079664803 .29598233794E-01 15.748259098 .15879184876 5.3098927689 .37984178082 1 d 1.7734652510 1.0000000000 1 d .51963233927 1.0000000000 * zn DZP * -> zn DZ -> zn P * zn DZDP * -> zn DZ -> zn DP * zn P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .162455 1.000000 * zn DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .162455 1.000000 1 p .047769 1.000000 * ############################################################################### # atomic SCF calculation of ---> Zn(1S) 14s9p5d <--- # SCF energy is -1777.7654203273 a.u. (virial theorem = 1.999999997) # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(1S) = -1777.759417569 a.u. (virial theorem = 1.999968272) # H.Horn, Feb. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 449997.64409 -.20916631866E-03 -.64823510880E-04 -.24429482952E-04 # 67451.577617 -.16233479804E-02 -.49929169230E-03 -.18917235392E-03 # 15352.360666 -.84364085961E-02 -.26419828201E-02 -.99405106994E-03 # 4347.7122017 -.34409575187E-01 -.10764408608E-01 -.41000641773E-02 # 1418.0498860 -.11229292579 -.37681573400E-01 -.14242714001E-01 # 511.74347805 -.27735288562 -.10137210284 -.39603253572E-01 # 199.58975749 -.42146374455 -.21463689942 -.84640002356E-01 # 81.824118381 -.27088946180 -.17197764225 -.77697428974E-01 # 25.117762070 -.27502172080E-01 .48870631478 .29466222371 # 10.597427969 .59928537308E-02 .62896883383 .51610970861 # 2.9765049948 -.18792786521E-02 .64684360015E-01 -.61195259553 # 1.1727866385 .81616422552E-03 -.10956442351E-01 -.64803189129 # .14405538176 -.18135585865E-03 .22759724555E-02 -.23280617197E-01 # .51038664780E-01 .86630265793E-04 -.10695522768E-02 .85911282910E-02 # eigenvalue -353.2923720 -44.3467866 -5.6215957 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .48455345412E-05 # .37617813131E-04 # .19695589701E-03 # .81663671688E-03 # .28203309850E-02 # .79263019322E-02 # .16800981946E-01 # .16007542838E-01 # -.62935719210E-01 # -.11157687735 # .16091552339 # .29334150331 # -.56868859644 # -.55468876769 # eigenvalue -.2881376 # occupation 2.0000000 # 2p 3p # 2753.4911346 -.17973101270E-02 .67547162397E-03 # 652.52744617 -.14910401600E-01 .55957349617E-02 # 210.09356030 -.72891111130E-01 .28320760026E-01 # 78.868445554 -.23004742594 .92431458177E-01 # 32.176118194 -.42906984479 .18888280169 # 13.730269305 -.36643463962 .12839218478 # 5.4366199547 -.75881123308E-01 -.31853787509 # 2.2001990198 .24853040985E-02 -.58819971081 # .81977297303 -.16972058536E-02 -.25898365349 # eigenvalue -38.9107605 -3.8244276 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 56.085156648 .29591746114E-01 # 15.748265967 .15879208854 # 5.3094039591 .37987573216 # 1.7731141483 .46901522525 # .51942103806 .30888570606 # eigenvalue -.7638984 # occupation 5 * 2.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 1S(DZ) basis=zn DZ $ehtao * 1S(DZ) ehtdata (4d20.14) # SCF energy is -1777.7414723728 a.u. # 1 s eigenvalue=-.35329114905617D+03 nsaos=8 .37292480799025D+00 .69440950495039D+00-.36037999287564D-01 .12814251800722D-01 -.44749777497063D-02 .17581710546214D-02-.39024553015104D-03 .18650800983014D-03 2 s eigenvalue=-.44339943167914D+02 nsaos=8 -.12510009778916D+00-.37142592134430D+00-.56387798506430D+00-.54235152256830D+00 -.52601997783294D-01 .66213420373816D-02-.14699224449164D-02 .69018418808330D-03 3 s eigenvalue=-.56197870069515D+01 nsaos=8 -.47623589120268D-01-.15235534499009D+00-.34347467499106D+00-.47382776901389D+00 .62367481775530D+00 .65533508138875D+00 .22951719131833D-01-.84676056064434D-02 4 s eigenvalue=-.28802215775704D+00 nsaos=8 .94609497006222D-02 .30601545127047D-01 .73184655674052D-01 .10289851072952D+00 -.16286012248644D+00-.29541945964110D+00 .57263022842679D+00 .55068984193211D+00 1 p eigenvalue=-.38911536374417D+02 nsaos=5 .83882498008731D-01 .91073156908977D+00-.88818655476618D-01-.10449949109040D-02 -.11294244982754D-02 2 p eigenvalue=-.38240801472867D+01 nsaos=5 .31688977664401D-01 .38062237769545D+00 .27609307725514D+00 .60897580304778D+00 .29130748875526D+00 1 d eigenvalue=-.76393436766955D+00 nsaos=3 -.50185404588360D+00-.46897034097880D+00-.30892680522053D+00 $end