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karlsruhe-old
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GENBAS,
K2Cl,
README,
TZV,
al,
ar,
as,
b,
be,
br,
c,
ca,
cl,
co,
cr,
cu,
f,
fe,
ga,
ge,
h,
he,
k,
kr,
li,
methane,
mg,
mn,
n,
na,
ne,
neopentane,
ni,
o,
p,
s,
sc,
se,
si,
ti,
v,
xe,
zn,
zr
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# 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
|
