# RCS ##################################################################### # $Id: mn,v 1.3 1992/08/27 16:30:53 ansgar Exp $ # $Log: mn,v $ # Revision 1.3 1992/08/27 16:30:53 ansgar # Basissatzverweise muessen das Elementsymbol enthalten. # # Revision 1.2 1992/08/14 13:02:07 chris # basissets SVP, SVDP, DZP, DZDP # # Revision 1.1 1992/04/28 11:06:40 cd02 # Initial revision # # RCS ##################################################################### $basis # # BASIS SET LIBRARY FOR MANGANESE # (fully optimized) # ############################################################################### # HF limit : E(6S) = -1149.8662 a.u. (C. Froese Fischer, 1977) ############################################################################### # Roothaan parameters for Mn(6S) in symmetry I: # a = 1 b = 2 ############################################################################### # * mn SV # mn (14s8p5d) / [5s2p2d] {63311/53/41} # SCF energy is -1149.6942409653 a.u. (virial theorem = 2.000000000) # optimized for atomic ground state Mn(6S) # derived from mn 13s8p5d by adding one steep s function to the '5s' block # and full optimization; # H.Horn, Jan. 1992 * 6 s 56137.009037 .14321304702E-02 8429.2063943 .10972509162E-01 1917.8277233 .54382468712E-01 541.36230198 .18884335129 176.00069142 .38198025054 60.500477010 .29156772596 3 s 117.17282882 -.10933661328 13.596973368 .64305039431 5.5483996341 .45848970584 3 s 9.4662853530 -.22538977259 1.5595006070 .72307758657 .65230205868 .45300721536 1 s .84003734475E-01 1.0000000000 1 s .31256098581E-01 1.0000000000 5 p 706.00497535 .95055518167E-02 166.19728820 .70356271142E-01 52.452061906 .27005556982 18.746932862 .52574344602 6.9282991622 .34254033223 3 p 3.4772204938 .33994073736 1.3406906449 .57203836254 .50498803038 .23847605831 4 d 35.423264935 .26985304111E-01 9.7814221451 .14383458648 3.2673488767 .36418958377 1.1026472189 .48152670661 1 d .33743205934 .31458754360 * mn SVP * -> mn SV -> mn P * mn SVDP * -> mn SV -> mn DP * mn DZ # mn (14s9p5d) / [8s5p3d] {62111111/33111/311} # SCF energy is -1149.8197211745 a.u. (virial theorem = 2.000000002) # H.Horn, Jan. 1992 * 6 s 323081.74475 -.21859070020E-03 48425.987147 -.16955363594E-02 11021.928421 -.88290480374E-02 3122.8651683 -.35993860594E-01 1022.5702211 -.11736441426 374.56667732 -.28725942760 2 s 148.65013953 -.38025987789 60.379056785 -.28945410868 1 s 15.061289037 1.0000000000 1 s 6.4827687206 1.0000000000 1 s 1.9535131494 1.0000000000 1 s .77017850250 1.0000000000 1 s .10192025361 1.0000000000 1 s .38619748377E-01 1.0000000000 3 p 1777.8786824 -.19331617534E-02 421.57754180 -.15844007165E-01 136.11333999 -.75568981168E-01 3 p 51.506778634 -.23597435106 21.153225441 -.43718791573 9.0477144185 -.38024192504 1 p 3.7308563614 1.0000000000 1 p 1.4705331536 1.0000000000 1 p .54391840977 1.0000000000 3 d 35.424816646 .28270751938E-01 9.7813282131 .15071665458 3.2670712909 .38158552024 1 d 1.1028271910 1.0000000000 1 d .33748086571 1.0000000000 * mn DZP * -> mn DZ -> mn P * mn DZDP * -> mn DZ -> mn DP * mn P # additional p-GTO, steeper one of DP # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .127650 1.000000 * mn DP # two additional p-GTOs # Ref.: Wachters, JCP, 52 (1970), 1033 * 1 p .127650 1.000000 1 p .040280 1.000000 * mn (13s8p5d)[5s2p2d] # mn (13s8p5d) / [5s2p2d] {53311/53/41} # SCF energy is -1149.5364074592 a.u. (virial theorem = 1.999999998) # optimized for atomic ground state Mn(6S) # derived from huzinaga mn 14s8p5d 5333/53/5 by replacing # the last '3s'-contraction by '1s1s' taken from 11s6p3d 4322/42/3 # and full optimization; '5d' now contracted to 41 # # Ref. : s.huzinaga, physical science data 16, s.149,150, elsevier 1984 # originally : E(6S)=-1149.5323650175 a.u. (virial theorem = 2.000650222) # # H.Horn, Jan. 1992 * 5 s 23343.631361 .52604116016E-02 3510.8132117 .39464456822E-01 798.05270452 .17973587831 224.89434038 .47050721672 69.381957218 .44730081769 3 s 117.75409266 -.10681807703 13.619132726 .62256098445 5.5880702111 .45267963280 3 s 9.4677286705 -.22043211423 1.5620188800 .70485349094 .65404666607 .44437865436 1 s .86081155239E-01 1.0000000000 1 s .33262507573E-01 1.0000000000 5 p 706.09584392 .92821984657E-02 166.21500359 .68707392856E-01 52.455704337 .26375356881 18.747502706 .51350406811 6.9283736494 .33460104894 3 p 3.4769010690 .33204783287 1.3405282354 .55870972961 .50489479787 .23288400646 4 d 35.418530118 .26987784970E-01 9.7799265417 .14384384046 3.2668194975 .36419735299 1.1024414474 .48151600077 1 d .33734783552 .31460201081 * ############################################################################### # atomic SCF calculation of ---> Mn(6S) 14s9p5d (uncontracted) <--- # SCF energy is -1149.8353895178 a.u. (virial theorem = 2.000000000) # derived from wachters 14s9p5d by reoptimization # REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034 # original basis E(6S) = -1149.8316626714 a.u. (virial theorem = 2.000029176) # our contraction 14s9p5d / 8s5p3d (62111111/33111/311) : # E(6S) = -1149.7881596351 a.u. # H.Horn, Jan. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 307354.41121 -.21293172996E-03 -.64452799749E-04 -.23652322126E-04 # 46070.557782 -.16524596464E-02 -.49633986319E-03 -.18301657467E-03 # 10485.880154 -.85859154920E-02 -.26262537468E-02 -.96240314499E-03 # 2969.5146766 -.34989339132E-01 -.10687864586E-01 -.39601832416E-02 # 968.46012011 -.11392235909 -.37331755844E-01 -.13741434926E-01 # 349.34692041 -.27999452303 -.99807498937E-01 -.37868805261E-01 # 136.09100212 -.42197563024 -.20985750963 -.80426551627E-01 # 55.607743243 -.26694282475 -.16540876797 -.71960594343E-01 # 16.763351410 -.26404572542E-01 .48325721221 .27416119649 # 6.9809951335 .57031544858E-02 .63100797134 .51198723781 # 1.9006779360 -.18579730031E-02 .64483655382E-01 -.59327820392 # .76724418001 .86339405064E-03 -.12359803951E-01 -.65459154460 # .10249805523 -.20922173831E-03 .27373345777E-02 -.24781737755E-01 # .38872594651E-01 .10230902618E-03 -.13160017799E-02 .92122404173E-02 # eigenvalue -240.5285438 -29.1036280 -3.8106101 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .51035373697E-05 # .39597221100E-04 # .20742152431E-03 # .85826450616E-03 # .29594449826E-02 # .82471710629E-02 # .17352459858E-01 # .16143266155E-01 # -.63629618528E-01 # -.12038452211 # .16878866489 # .32822933007 # -.60451756255 # -.52860459434 # eigenvalue -.2461110 # occupation 2.0000000 # 2p 3p # 1821.7184605 -.18575805267E-02 .66875932255E-03 # 431.59852964 -.15302719488E-01 .55026490705E-02 # 138.70454515 -.73992974773E-01 .27494568418E-01 # 51.886256917 -.23034709757 .88296086453E-01 # 21.012713089 -.42707376724 .17836532138 # 8.8801157067 -.36982984843 .13073479055 # 3.4744299488 -.76869352757E-01 -.29766694640 # 1.4048806570 .33869813663E-02 -.59347785391 # .52703700569 -.16792727267E-02 -.27147679926 # eigenvalue -24.8071830 -2.4740438 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 35.427412965 .26980461301E-01 # 9.7807815809 .14387265145 # 3.2665960247 .36427134114 # 1.1025779224 .48154470384 # .33734764484 .31444320608 # eigenvalue -.6317786 # occupation 5 * 1.0000000 ############################################################################### * ############################################################################### # atomic SCF calculation of ---> Mn(6S) 16s11p8d <--- # SCF energy is -1149.8635477498 a.u. (virial theorem = 2.000000000) # H.Horn, Jan. 1992 ############################################################################### # exponents coefficients # 1s 2s 3s # 838613.42396 .60820433137E-04 -.18336634255E-04 -.67304377028E-05 # 125634.91191 .47243800543E-03 -.14264670337E-03 -.52558603093E-04 # 28592.152530 .24763750200E-02 -.74797973555E-03 -.27414645136E-03 # 8096.8678012 .10327159917E-01 -.31445053415E-02 -.11617526525E-02 # 2640.2187907 .36239185244E-01 -.11198806162E-01 -.41072455309E-02 # 952.06960929 .10675824863 -.34622174569E-01 -.12915919855E-01 # 370.14242658 .24921213726 -.89460166419E-01 -.33279093056E-01 # 152.29300144 .39359437488 -.18121179798 -.70961771883E-01 # 64.713802188 .30225017739 -.20376348526 -.81205884700E-01 # 24.442165974 .54387116542E-01 .14743469224 .60791515873E-01 # 11.611183295 -.82532023846E-02 .61382577571 .42515476159 # 5.3854503687 .33480820868E-02 .37881079386 .31185973774 # 1.7961988231 -.10771583965E-02 .28128194555E-01 -.68916610106 # .71706192558 .36374612829E-03 -.25931543670E-02 -.57954676315 # .10334830618 -.87800456154E-04 .69953460242E-03 -.17931341878E-01 # .38490479375E-01 .41241189209E-04 -.31984071477E-03 .61017951497E-02 # eigenvalue -240.5330490 -29.1089634 -3.8160676 # occupation 2.0000000 2.0000000 2.0000000 # 4s # .14580244480E-05 # .11402771673E-04 # .59350496695E-04 # .25225305885E-03 # .88877195624E-03 # .28096982863E-02 # .72074576787E-02 # .15555819747E-01 # .17653107863E-01 # -.12884955163E-01 # -.10130728194 # -.73012403586E-01 # .20185525834 # .30699098061 # -.62134994086 # -.51857806402 # eigenvalue -.2476999 # occupation 2.0000000 # 2p 3p # 4590.5030580 .37600487950E-03 -.13479766513E-03 # 1087.8788581 .32613749501E-02 -.11688645775E-02 # 352.51287627 .17591518719E-01 -.63839882884E-02 # 133.75675684 .68178482855E-01 -.25175305008E-01 # 55.970152168 .19001635667 -.73280316378E-01 # 24.825934618 .35630168470 -.14386909521 # 11.428245125 .38247067763 -.16388144075 # 5.3329627082 .15990172539 .61188380790E-01 # 2.3770189177 .14339442661E-01 .44610172918 # 1.0224175237 .98647609657E-03 .49158518020 # .41079907111 .53453867436E-04 .14868385902 # eigenvalue -24.8121004 -2.4790933 # occupation 3 * 2.0000000 3 * 2.0000000 # 3d # 133.77373480 -.20829795536E-02 # 39.858650898 -.16247513289E-01 # 14.843477381 -.66350865119E-01 # 6.1048041395 -.18062186669 # 2.6336692721 -.31634874006 # 1.1255007611 -.37257374349 # .46286045957 -.28910784188 # .17349177851 -.10566280082 # eigenvalue -.6384230 # occupation 5 * 1.0000000 ############################################################################### * #============================== EHT start vectors ============================# $ehtdef definitions= 1 DZ(6S) basis=mn DZ $ehtao * DZ(6S) ehtdata (4d20.14) # SCF energy is -1149.8197211745 a.u. # 1 s eigenvalue=-.24052800159493D+03 nsaos=8 -.37785974700738D+00-.69082450817998D+00 .34268377368317D-01-.11919614794368D-01 .42518274511413D-02-.17864324037532D-02 .43328763931928D-03-.21213978780240D-03 2 s eigenvalue=-.29099297724807D+02 nsaos=8 .12375385961957D+00 .36088949474045D+00 .55269437607512D+00 .55026914797307D+00 .53172028305657D-01-.78142825945579D-02 .18177111369116D-02-.87421456216293D-03 3 s eigenvalue=-.38095159549645D+01 nsaos=8 .45845804563084D-01 .14350537726658D+00 .31725662968316D+00 .47609108816891D+00 -.60128539756784D+00-.66491275335553D+00-.24529607321221D-01 .91215478815026D-02 4 s eigenvalue=-.24603815015926D+00 nsaos=8 .99102320251016D-02 .31357355438295D-01 .73447831777150D-01 .11244294186361D+00 -.16976046891357D+00-.33136402801461D+00 .60973249666437D+00 .52316788784505D+00 1 p eigenvalue=-.24807928660070D+02 nsaos=5 .87814732968344D-01 .91396907658426D+00-.83562568383215D-01 .79065916122628D-03 -.11960873466389D-02 2 p eigenvalue=-.24739509857674D+01 nsaos=5 .31774314487927D-01 .36471184094126D+00 .27314442960378D+00 .60628601052767D+00 .29086470405770D+00 1 d eigenvalue=-.63191681323148D+00 nsaos=3 -.47331395854762D+00-.48150942770744D+00-.31446701012615D+00 $end