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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: zr,v 1.1 1992/04/28 11:07:11 cd02 Exp $
# $Log: zr,v $
# Revision 1.1 1992/04/28 11:07:11 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR ZIRKONIUM
# (fully optimized)
#
###############################################################################
# Roothaan parameters for Zr(3F) in symmetry Oh:
# a = 1 b = 2
# Roothaan parameters for Zr(VALENCE 3d(2)4s(2)) in symmetry I:
# a = 5/9 b = 5/9
###############################################################################
#
*
zr (17s11p8d)[6s3p3d]
zr sv
# zr (17s11p8d) / [6s3p3d] {633311/533/521}
# SCF energy is -3538.5429604064 a.u. (virial theorem = 2.000000003)
# optimized for atomic ground state 3F
# H. Horn, Dec. 1991
*
6 s
149544.05850 .40699978661E-02
22453.275098 .31210945100E-01
5108.8043152 .15526352122
1443.0988367 .54498896737
471.07206624 1.1215941793
162.96892048 .89758364874
3 s
312.11634587 -.11938714283
38.046627762 .67730459499
16.018043115 .46283600352
3 s
28.906826802 -.26463408786
5.0573718600 .82807663939
2.2856995852 .37452035742
3 s
3.7108753391 -.30788419384
.76782821725 .83732858631
.35214962375 .46750082947
1 s
.58912888553E-01 1.0000000000
1 s
.23188542677E-01 1.0000000000
5 p
2109.1630760 .18528758647E-01
498.52175019 .14193439211
158.96858506 .57489936762
58.133991619 1.1842530883
22.039623218 .81140715511
3 p
12.016333621 .35898917743
5.0932274025 .59107352474
2.2205631174 .20975829665
3 p
1.2072329198 .46941075379
.51702841645 .56097338378
.20983226260 .14607936125
5 d
184.76411780 .12492341021E-01
54.370553555 .81905460540E-01
19.725144179 .25321182016
7.6175883433 .39224367964
2.9100256677 .25136244884
2 d
1.8780854487 .15695411043
.63312302076 .45034772075
1 d
.18934609427 1.0000000000
*
zr (17s11p8d)[12s7p4d]
zr dz
# zr (17s11p8d) / [12s7p4d] {611111111111/5111111/5111}
# SCF energy is -3538.9140088956 a.u. (virial theorem = 1.999999999)
# dec. 23, 1991 h.horn
*
6 s
2257007.7250 .10074068280E-03
338119.21822 .78274457142E-03
76942.580222 .41050487293E-02
21772.258925 .17188775211E-01
7068.2546096 .61283601478E-01
2508.6517868 .18913534868
1 s
943.42976657 1.0000000000
1 s
373.64743072 1.0000000000
1 s
154.26714866 1.0000000000
1 s
50.517774060 1.0000000000
1 s
21.959865177 1.0000000000
1 s
7.2760314538 1.0000000000
1 s
3.3977402942 1.0000000000
1 s
.89997020968 1.0000000000
1 s
.42044746525 1.0000000000
1 s
.72557557253E-01 1.0000000000
1 s
.29434161926E-01 1.0000000000
5 p
9179.7529307 -.13286246406E-02
2175.5924613 -.11462932946E-01
704.20662869 -.61274395213E-01
266.59974029 -.23165053950
110.60285720 -.60296324254
1 p
48.168936727 1.0000000000
1 p
21.625894604 1.0000000000
1 p
8.3136002903 1.0000000000
1 p
3.4766123354 1.0000000000
1 p
1.0425280060 1.0000000000
1 p
.37316585120 1.0000000000
5 d
275.25303431 .87138454085E-02
82.118690353 .64440494870E-01
30.538259185 .23988249817
12.464915131 .48994764585
5.1863377989 .53824386917
1 d
2.1132958409 1.0000000000
1 d
.64352325749 1.0000000000
1 d
.18046392009 1.0000000000
*
zr ecp-28-mwbopt
zr ecp-28-mwbopt 9s7p6d
# zr (9s7p6d) / [6s4p4d] {411111/4111/3111}
# SCF energy is -46.4107439868 a.u.
# jan. 17, 1992 h.horn
*
4 s
11.300128337 -.13233056890
8.5739220913 .43366873713
5.9578287429 -.29914486551
3.1540919884 -.46102721018
1 s
.82760149109 1.0000000000
1 s
.38084528241 1.0000000000
1 s
.90809469937E-01 1.0000000000
1 s
.46297410017E-01 1.0000000000
1 s
.22670106796E-01 1.0000000000
4 p
8.5431383724 .38722032239E-01
4.5091951536 -.18923180809
2.5658005514 -.13979332060E-01
1.1705407508 .41874713175
1 p
.58663178197 1.0000000000
1 p
.28891473634 1.0000000000
1 p
.11950080434 1.0000000000
3 d
9.4255852978 -.76877695198E-02
6.9700646759 .13705564465E-01
1.2921999471 -.16508120120
1 d
.53827106663 1.0000000000
1 d
.21303152577 1.0000000000
1 d
.77298993858E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Zr(VALENCE) 17s11p8d (uncontracted) <---
# SCF energy is -3538.9305888828 a.u. (virial theorem = 1.999999998)
# taken from :
# handbook of gaussian basis sets, r.poirier, r.kari, i.csizmada
# reoptimized
# dec. 23, 1991 h.horn
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1661633.6734 .84317833006E-04 .26735186320E-04 -.11113775572E-04
# 248972.08547 .65445139527E-03 .20876343284E-03 -.86550022089E-04
# 56667.728771 .34277343606E-02 .10875613455E-02 -.45285989051E-03
# 16049.977402 .14222762771E-01 .45977188110E-02 -.19062748428E-02
# 5235.4636091 .49350765402E-01 .16109846551E-01 -.67468391417E-02
# 1889.9746452 .14059665814 .49626681463E-01 -.20765472124E-01
# 737.49261373 .30376487363 .12047551383 -.52032949796E-01
# 306.88476354 .39835460001 .22409815168 -.99267656938E-01
# 133.91956684 .21981144450 .14272325198 -.72370605240E-01
# 47.324283166 .21239645492E-01 -.48118317089 .32531471698
# 20.804726065 -.39751683938E-02 -.62290141438 .58827855761
# 7.0509240234 .16142096350E-02 -.90252748703E-01 -.45862796563
# 3.2883403468 -.91117846811E-03 .16623619648E-01 -.79957254450
# .89271525849 .35751848496E-03 -.51930110911E-02 -.71409068864E-01
# .41136478506 -.18542382122E-03 .26906224925E-02 .18408332269E-01
# .72349161514E-01 .48489060342E-04 -.67572514776E-03 -.39199495927E-02
# .29110669734E-01 -.22481481846E-04 .31275846209E-03 .17707235739E-02
# eigenvalue -650.7028122 -91.3758810 -16.0525223
# occupation 2.0000000 2.0000000 2.0000000
# 4s 5s
# -.41996116138E-05 .11081365978E-05
# -.32707015169E-04 .86361646716E-05
# -.17113289300E-03 .45142633669E-04
# -.72056889696E-03 .19033292506E-03
# -.25513867178E-02 .67283737458E-03
# -.78647846933E-02 .20789976655E-02
# -.19771414272E-01 .52137925808E-02
# -.38015686541E-01 .10079150968E-01
# -.28169445194E-01 .74068158747E-02
# .13338916889 -.35435413483E-01
# .26122724862 -.71060299434E-01
# -.26634371968 .76455177458E-01
# -.72218735710 .21533525643
# .64053568030 -.24572112664
# .66028246051 -.41273830079
# .25899397654E-01 .64253165873
# -.85099759833E-02 .53742385767
# eigenvalue -2.4166949 -.2053426
# occupation 2.0000000 2.0000000
# 2p 3p 4p
# 6152.2124895 -.12876364196E-02 -.54905143656E-03 .19246479223E-03
# 1458.3986538 -.10878578151E-01 -.46694711825E-02 .16146029827E-02
# 471.14699477 -.55282513002E-01 -.24286873962E-01 .85607641716E-02
# 178.02870545 -.18701946802 -.85873364220E-01 .29944557755E-01
# 73.647733876 -.39130670388 -.19372628227 .70149622872E-01
# 32.131908219 -.40680445609 -.19410993724 .65445878069E-01
# 13.833046011 -.12910504052 .20693784766 -.90202859788E-01
# 6.1094090665 -.74920321336E-03 .60231237219 -.32105370478
# 2.7294950557 -.27342758651E-02 .32381573017 -.82349821766E-01
# .94534651476 .82571995224E-03 .21224108082E-01 .67276543227
# .34315519516 -.24892784663E-03 -.15786099384E-02 .46829505448
# eigenvalue -83.4765936 -13.0174669 -1.4845529
# occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000
# 3d 4d
# 273.15562854 .70706614584E-02 .17742286851E-02
# 81.487203538 .52175883051E-01 .12643903806E-01
# 30.306253050 .19330256351 .49729322372E-01
# 12.370864092 .39313171843 .92804364077E-01
# 5.1472606830 .42887712391 .10660860521
# 2.0969279865 .17903657400 -.12156811501
# .63931780040 .10490461409E-01 -.54947354773
# .17955707369 -.57376397562E-03 -.54418585681
# eigenvalue -7.5127935 -.3043244
# occupation 5 * 2.0000000 5 * .4000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Zr(VALENCE,ecp) 9s7p6d (uncontracted) <---
# SCF energy is -46.4109825640 a.u. (ncore = 28)
# obtained from zr 28-mwb 6s5p3d ("ZR-ECP(WB) DIRK ANDRAE") by decontraction
# and reoptimization
# jan. 17, 1992 h.horn
###############################################################################
# exponents coefficients
# 4s 5s
# 11.393809019 -.13239031657 .42798167602E-01
# 8.6357460981 .41816475929 -.13828258613
# 5.6100198393 -.31621313337 .11469857511
# 3.0412092192 -.46312920451 .14339096615
# .85801210797 .75623424441 -.30381274809
# .40124983003 .53303677071 -.37560741661
# .11045634470 .33805363249E-01 .19155441810
# .59514690577E-01 -.12837178869E-01 .65765374000
# .25946405161E-01 .23890284110E-02 .34946074190
# eigenvalue -2.5367892 -.2155565
# occupation 2.0000000 2.0000000
# 4p
# 8.5175750385 .37675496650E-01
# 4.4764776641 -.18875533484
# 1.7220588458 -.13951651869E-01
# 1.1510936789 .43742654888
# .55790488501 .51034234327
# .26321753218 .19571624995
# .99476525636E-01 .15276328809E-01
# eigenvalue -1.5117204
# occupation 3 * 2.0000000
# 4d
# 10.237159512 -.57869694872E-02
# 6.4941491618 .13785842408E-01
# 1.3000837520 -.20961548725
# .54235239729 -.41990088027
# .21426000080 -.42008478278
# .77511326016E-01 -.19135584304
# eigenvalue -.2899042
# occupation 5 * .4000000
###############################################################################
*
#=================================== ECP data ================================#
$ecp
*
zr ecp-28-mwb
# ZR MEFIT,WB Q=12 DIRK ANDRAE
*
ncore = 28 lmax = 3
f
-21.09377605 2 7.5400000
-3.08069427 2 3.7700000
s-f
150.26759106 2 8.2000000
18.97621650 2 4.0897278
21.09377605 2 7.5400000
3.08069427 2 3.7700000
p-f
99.62212372 2 7.1100000
14.16873329 2 3.5967980
21.09377605 2 7.5400000
3.08069427 2 3.7700000
d-f
35.04512355 2 5.3500000
6.11125948 2 2.4918215
21.09377605 2 7.5400000
3.08069427 2 3.7700000
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 2
Zr(VALENCE) basis=zr dz
Zr(VALENCE,ecp) ncore= 28 basis=zr ecp-28-mwbopt
$ehtao
*
Zr(VALENCE) ehtdata (4d20.14)
# SCF energy is -3538.9140088956 a.u.
#
1 s eigenvalue=-.65070281586897E+03 nsaos=12
-.14416423330966E+00-.26320206424344E+00-.41672606131776E+00-.28516515689645E+00
-.34482520812379E-01 .79503412964182E-02-.34935266549356E-02 .19709908922916E-02
-.78580079622919E-03 .41910724978911E-03-.10794492095046E-03 .50636074391042E-04
2 s eigenvalue=-.91373974799348E+02 nsaos=12
-.47783612848481E-01-.10203149660978E+00-.21009678885160E+00-.19781071359060E+00
.42387739263858E+00 .66936829721164E+00 .10679762732220E+00-.20755737670524E-01
.65533112884537E-02-.34513357787244E-02 .85699311795873E-03-.40128350620408E-03
3 s eigenvalue=-.16051292338593E+02 nsaos=12
-.19935620986985E-01-.43698730095818E-01-.92209850888182E-01-.96470882062370E-01
.27810241134572E+00 .62207954861506E+00-.39488462751997E+00-.84354588862879E+00
-.80978252970367E-01 .22147364062705E-01-.46138903446081E-02 .21116009386315E-02
4 s eigenvalue=-.24158717940505E+01 nsaos=12
.75392874809692E-02 .16601863473300E-01 .35182126835200E-01 .37518462113689E-01
-.11388291555817E+00-.27343958543158E+00 .22390476354645E+00 .74821429105453E+00
-.60344111676825E+00-.68661719094695E+00-.28689549148362E-01 .97270734488609E-02
5 s eigenvalue=-.20498594323130E+00 nsaos=12
.19866914863524E-02 .43726263494687E-02 .92980191055637E-02 .98779571184178E-02
-.30172992494661E-01-.74108255285568E-01 .64260713457215E-01 .22177758478995E+00
-.22879919330011E+00-.42299840511694E+00 .62783296412518E+00 .54911815151416E+00
1 p eigenvalue=-.83476783250954E+02 nsaos=7
.39951632963757E+00-.43378733652945E+00-.27937207727868E+00-.38572499967300E-01
.30398730743828E-02-.10558022815668E-02 .36833395579803E-03
2 p eigenvalue=-.13015307236902E+02 nsaos=7
.18225246407212E+00-.23691543539503E+00-.18816006990078E-01 .54764019203474E+00
.51154711506420E+00 .50601502634246E-01-.69869294298658E-02
3 p eigenvalue=-.14830970129633E+01 nsaos=7
-.64305716124124E-01 .84562796164479E-01 .12067904777240E-02-.27416442151903E+00
-.22384639475062E+00 .62140539792243E+00 .54122515375299E+00
1 d eigenvalue=-.75119752502187E+01 nsaos=4
.89650580537673E+00 .18148689786094E+00 .10894674078364E-01-.63577857323864E-03
2 d eigenvalue=-.30346827794412E+00 nsaos=4
-.21888067954434E+00 .11781417965274E+00 .54875232434739E+00 .54695763453403E+00
*
Zr(VALENCE,ecp) ehtdata (4d20.14)
# SCF energy is -46.4107439868 a.u.
#
1 s eigenvalue=-.25369652906973D+01 nsaos=6
.50209855480648D+00 .79653196862138D+00 .48983068663375D+00 .22444567099088D-01
-.10270810612039D-01 .25631090393146D-02
2 s eigenvalue=-.21547498622698D+00 nsaos=6
-.17093651659362D+00-.33980666411912D+00-.34280752625398D+00 .42251643843261D+00
.55901690146998D+00 .21951761887539D+00
1 p eigenvalue=-.15118902680040D+01 nsaos=4
.32512524795341D+00 .49753670369437D+00 .22381043197844D+00 .25390526811660D-01
1 d eigenvalue=-.29005662723543D+00 nsaos=4
-.20883516903738D+00 .42062149449029D+00 .41786099771472D+00 .18994347048735D+00
$end
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