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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: cr,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: cr,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:01:11 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:06:10 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR CHROMIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(5D) = -1043.3098 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Cr(7S) in symmetry I:
# a-a : a=0 b=0
# h-a : a=1 b=2
# a-h : a=1 b=2
# Roothaan parameters for Cr(5D) in symmetry I:
# a = 15/16 b = 15/8
###############################################################################
#
*
cr SV
# cr (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1043.1960697534 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state Cr(7S)
# A. Schaefer, Feb. 1992
*
6 s
51528.086349 .14405823106E-02
7737.2103487 .11036202287E-01
1760.3748470 .54676651806E-01
496.87706544 .18965038103
161.46520598 .38295412850
55.466352268 .29090050668
3 s
107.54732999 -.10932281100
12.408671897 .64472599471
5.0423628826 .46262712560
3 s
8.5461640165 -.22711013286
1.3900441221 .73301527591
.56066602876 .44225565433
1 s
.71483705972E-01 1.0000000000
1 s
.28250687604E-01 1.0000000000
5 p
640.48536096 .96126715203E-02
150.69711194 .70889834655E-01
47.503755296 .27065258990
16.934120165 .52437343414
6.2409680590 .34107994714
3 p
3.0885463206 .33973986903
1.1791047769 .57272062927
.43369774432 .24582728206
4 d
27.559479426 .30612488044D-01
7.4687020327 .15593270944
2.4345903574 .36984421276
.78244754808 .47071118077
1 d
.21995774311 .33941649889
*
cr SVP
*
-> cr SV
-> cr P
*
cr SVDP
*
-> cr SV
-> cr DP
*
cr DZ
# cr (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1043.3098073415 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state Cr(7S)
# H.Horn, Jan. 1992
*
6 s
296910.38175 .21631828095E-03
44503.297981 .16778892320E-02
10129.083731 .87367682069E-02
2869.8125395 .35614011193E-01
939.52851828 .11612081564
343.87667562 .28429365944
2 s
136.27242081 .39618804755
55.274935910 .29934143453
1 s
13.753715065 1.0000000000
1 s
5.8893064458 1.0000000000
1 s
1.7366781917 1.0000000000
1 s
.67619018171 1.0000000000
1 s
.92187616038E-01 1.0000000000
1 s
.36120107071E-01 1.0000000000
3 p
1608.8743670 .19364463670E-02
381.42987006 .15839007300E-01
123.01926841 .75350154154E-01
3 p
46.446782128 .23949451398
19.003494760 .44099403119
8.0889965397 .38019975560
1 p
3.3013703884 1.0000000000
1 p
1.2877624138 1.0000000000
1 p
.46546844260 1.0000000000
3 d
27.546733731 .30633260432E-01
7.4647940726 .15604065673
2.4327524296 .37003057780
1 d
.78187817732 1.0000000000
1 d
.21977377631 1.0000000000
*
cr DZP
*
-> cr DZ
-> cr P
*
cr DZDP
*
-> cr DZ
-> cr DP
*
cr P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.120675 1.000000
*
cr DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.120675 1.000000
1 p
.038610 1.000000
*
cr SV.5D
# cr (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1043.1551177211 a.u. (virial theorem = 2.000000004)
# optimized for atomic state Cr(5D)
# H.Horn, Jan. 1992
*
6 s
51552.694875 .14369504046E-02
7740.8955736 .11008507991E-01
1761.2153956 .54541661050E-01
497.11870442 .18920566839
161.55284961 .38215675972
55.492849303 .29056975407
3 s
107.50381024 -.10889952974
12.418956994 .64130412035
5.0565234971 .46246192253
3 s
8.5280906020 -.22528795023
1.4037655819 .72511444957
.59177505873 .45423078012
1 s
.78356682473E-01 1.0000000000
1 s
.29408058318E-01 1.0000000000
5 p
641.89812243 .95755827070E-02
151.03295998 .70643400712E-01
47.612315906 .26995830706
16.975159724 .52410698079
6.2594306432 .34235446378
3 p
3.1032888020 .34024721033
1.1980198197 .57544590692
.45263888362 .23825590630
4 d
31.257980986 .26885059741
8.5778607836 .14227232705
2.8508222034 .36138780574
.95814408121 .48292603421
1 d
.29294413001 .31866363496
*
cr DZ.5D
# cr (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1043.2706635747 a.u. (virial theorem = 2.000000001)
# optimized for atomic state Cr(5D)
# H.Horn, Feb. 1992
*
6 s
296618.85959 .21306389820E-03
44459.634193 .16526429116E-02
10119.158755 .86052093969E-02
2867.0347170 .35075505085E-01
938.69584332 .11433029589
343.69133583 .27966116827
2 s
136.29357438 .38971422702
55.314415731 .29491765408
1 s
13.758166288 1.0000000000
1 s
5.9017181086 1.0000000000
1 s
1.7618923098 1.0000000000
1 s
.69993859422 1.0000000000
1 s
.95217254314E-01 1.0000000000
1 s
.36566141861E-01 1.0000000000
3 p
1609.8095115 .19074792704E-02
381.68058926 .15599001433E-01
123.14957712 .74138090784E-01
3 p
46.542165413 .23528197769
19.068781420 .43355606988
8.1316518048 .37583923590
1 p
3.3280958106 1.0000000000
1 p
1.3143521962 1.0000000000
1 p
.48793562508 1.0000000000
3 d
31.259769460 .26886519881E-01
8.5779366521 .14230958703
2.8505999121 .36146625391
1 d
.95832479056 1.0000000000
1 d
.29299157771 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Cr(7S) 14s9p5d.7S <---
# SCF energy is -1043.3239686438 a.u. (virial theorem = 2.000000001)
# calculation performed in I-symmetry; occupation 3d**5 4s**1
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 281381.68273 -.21455774193E-03 .64553848815E-04 .23324656067E-04
# 42177.858394 -.16650239332E-02 .49705498419E-03 .18047057570E-03
# 9599.9369342 -.86503898805E-02 .26301896806E-02 .94896452796E-03
# 2718.6343558 -.35240779792E-01 .10698670453E-01 .39034257487E-02
# 886.63378586 -.11463854135 .37348266250E-01 .13533184601E-01
# 319.80840072 -.28119094362 .99621323162E-01 .37211145282E-01
# 124.56357520 -.42213677606 .20895029466 .78765063815E-01
# 50.872563533 -.26511734022 .16299633060 .69756790835E-01
# 15.262067293 -.25865995206E-01 -.48443682980 -.26876486413
# 6.3240215156 .55234489247E-02 -.63020728722 -.50325286964
# 1.6924283841 -.17875256980E-02 -.62818451009E-01 .59415564417
# .67429163246 .84250782296E-03 .12436715956E-01 .64706287282
# .93857246384E-01 -.21910023396E-03 -.30688430047E-02 .28721236205E-01
# .36709373485E-01 .10827211502E-03 .13272719921E-02 -.10832412053E-01
# eigenvalue -220.3785447 -26.2010823 -3.2758121
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.49024071643E-05
# -.38044168021E-04
# -.19920066170E-03
# -.82435109484E-03
# -.28381935622E-02
# -.78982058738E-02
# -.16538620990E-01
# -.15267452941E-01
# .60676195165E-01
# .11522510187
# -.16536259999
# -.31282208606
# .48558137074
# .63732510312
# eigenvalue -.2182268
# occupation 1.0000000
# 2p 3p
# 1629.5217996 .19305390582E-02 -.67984147303E-03
# 386.01938311 .15853607067E-01 -.55708596638E-02
# 123.97081509 .76210376013E-01 -.27704510070E-01
# 46.316543165 .23498365475 -.87954437945E-01
# 18.709338229 .42993905306 -.17564389630
# 7.8789337917 .36523814905 -.12402626767
# 3.0434690480 .72440408930E-01 .30541354830
# 1.2186244030 -.36858940283E-02 .58835630428
# .44774281262 .17081255174E-02 .27096182053
# eigenvalue -22.1317205 -2.0421567
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 27.560586810 -.30603262578E-01
# 7.4680324126 -.15594989343
# 2.4336327270 -.36995595762
# .78211880618 -.47057439080
# .21978804893 -.33954939839
# eigenvalue -.3638117
# occupation 5 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cr(5D) 14s9p5d (uncontracted) <---
# SCF energy is -1043.2848857351 a.u. (virial theorem = 2.000000000)
# derived from wachters 14s9p5d / 8s5p3d by decontraction and reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(6S) = -1043.2817790698 a.u. (virial theorem = 1.999963851)
# original contraction 14s9p5d / 8s5p3d (62111111/33111/311) :
# E(6S) = -1043.2501533358 a.u.
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 282025.19766 .21394388901E-03 -.64364813067E-04 .23452012618E-04
# 42274.248009 .16602694844E-02 -.49562977480E-03 .18141939924E-03
# 9621.8650568 .86259562170E-02 -.26224727016E-02 .95425578018E-03
# 2724.8362221 .35144519757E-01 -.10669120599E-01 .39238249224E-02
# 888.64813060 .11435773602 -.37245724551E-01 .13613359908E-01
# 320.52494446 .28069931162 -.99415298368E-01 .37421875348E-01
# 124.82937817 .42209584430 -.20866114540 .79372443492E-01
# 50.967774244 .26588253357 -.16368498379 .70465531726E-01
# 15.293523307 .26112440962E-01 .48200544614 -.26898045977
# 6.3450363661 -.56239160995E-02 .63145640605 -.51070273172
# 1.7127382039 .18567376665E-02 .64474505206E-01 .58792659380
# .69701156488 -.88019082616E-03 -.12811536293E-01 .65645092394
# .95784094371E-01 .21802073138E-03 .28830808387E-02 .25391987177E-01
# .36817898484E-01 -.10677430478E-03 -.13874471300E-02 -.93840952908E-02
# eigenvalue -220.5874573 -26.4342375 -3.4941820
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .51877717283E-05
# .40238113833E-04
# .21085086226E-03
# .87173002099E-03
# .30058451011E-02
# .83538240163E-02
# .17557190191E-01
# .16198328438E-01
# -.63938622214E-01
# -.12323521656
# .17177065943
# .33838995697
# -.61145685519
# -.52541179812
# eigenvalue -.2382445
# occupation 2.0000000
# 2p 3p
# 1656.7573206 .18760773166E-02 .66784133714E-03
# 392.48481709 .15425885639E-01 .54852163993E-02
# 126.07137021 .74369877874E-01 .27313512517E-01
# 47.116780733 .23063991675 .87331443292E-01
# 19.044446065 .42666717742 .17575075223
# 8.0269583136 .37046396516 .13104106949
# 3.1298223310 .77001088954E-01 -.29263870547
# 1.2654785038 -.36488891179E-02 -.59520375454
# .47548001588 .16792324081E-02 -.27376301276
# eigenvalue -22.3607530 -2.2443520
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 31.262836068 .26878814390E-01
# 8.5776274382 .14230598302
# 2.8502439272 .36147390062
# .95813699505 .48292971356
# .29288617413 .31853491582
# eigenvalue -.5633423
# occupation 5 * .8000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 2
7S(DZ) basis=cr DZ
5D(DZ) basis=cr DZ.5D
$ehtao
*
7S(DZ) ehtdata (4d20.14)
# SCF energy is -1043.3098073415 a.u.
#
1 s eigenvalue=-.22037805316245D+03 nsaos=8
.37896888914813D+00 .69013135906321D+00 .33582283962005D-01-.11464034643532D-01
.40366539812701D-02-.17226182447682D-02 .44673555825590D-03-.22220742241624D-03
2 s eigenvalue=-.26197069508760D+02 nsaos=8
.12335420621648D+00 .35830863803765D+00-.55080084669646D+00-.55255354165073D+00
-.52082116867277D-01 .80567178548148D-02-.21019032459099D-02 .86380018677908D-03
3 s eigenvalue=-.32747498883821D+01 nsaos=8
-.44990300910651D-01-.14014355338746D+00 .30901706007857D+00 .46942429181557D+00
-.60206785350257D+00-.65655448046933D+00-.28202181561064D-01 .10743316296078D-01
4 s eigenvalue=-.21811562928574D+00 nsaos=8
.94705156152411D-02 .29817924499374D-01-.69517562729127D-01-.10800584367498D+00
.16660630333576D+00 .31495880658534D+00-.50185804301816D+00-.62085321467297D+00
1 p eigenvalue=-.22132377531916D+02 nsaos=5
-.89085490520944D-01-.91577503920338D+00-.80583244084814D-01 .11736014519350D-02
-.12528235808413D-02
2 p eigenvalue=-.20419834841052D+01 nsaos=5
-.31519089098643D-01-.35667966461370D+00 .27587085645998D+00 .60311901655890D+00
.29394405531868D+00
1 d eigenvalue=-.36383818116163D+00 nsaos=3
.48797508363050D+00 .47052103611959D+00 .33939811840974D+00
*
5D(DZ) ehtdata (4d20.14)
# SCF energy is -1043.2706635746 a.u.
#
1 s eigenvalue=-.22058703568056D+03 nsaos=8
-.37906025295880D+00-.68995546305299D+00-.33819364685992D-01 .11688569790306D-01
-.42044541613329D-02 .18029133305698D-02-.44721952255382D-03 .21934422270403D-03
2 s eigenvalue=-.26430356269507D+02 nsaos=8
.12337801956254D+00 .35823129979795D+00-.54978131143155D+00-.55243006265879D+00
-.53337982768049D-01 .81921897486524D-02-.19287439901834D-02 .92876076437259D-03
3 s eigenvalue=-.34932183673093D+01 nsaos=8
-.45373342506052D-01-.14126002374912D+00 .31056152886160D+00 .47641644062774D+00
-.59495225819090D+00-.66750040003458D+00-.25148586504068D-01 .92982098831071D-02
4 s eigenvalue=-.23818021032623D+00 nsaos=8
-.10055235311456D-01-.31640646662980D-01 .73649482897215D-01 .11548910291855D+00
-.17247062278667D+00-.34182163421684D+00 .61707352346205D+00 .51952972740241D+00
1 p eigenvalue=-.22361495552450D+02 nsaos=5
-.88891111100951D-01-.91477331992456D+00-.82201937276127D-01 .12887658842624D-02
-.12232963232116D-02
2 p eigenvalue=-.22443021673275D+01 nsaos=5
-.31802438856982D-01-.36063587825076D+00 .27260444622939D+00 .60619274147472D+00
.28980392509622D+00
1 d eigenvalue=-.56349660940991D+00 nsaos=3
-.46899793698317D+00-.48289851488952D+00-.31853415479791D+00
$end
|
