|
karlsruhe-old
|
|
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
|
|
|
# RCS #####################################################################
# $Id: ni,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: ni,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:03:54 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:06:50 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR NICKEL
# (fully optimized)
#
###############################################################################
# HF limit : E(3F) = -1506.8709 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Ni(3F) in symmetry Oh:
# a = 1 b = 2
# Roothaan parameters for Ni(3D) in symmetry I:
# a-a : a = 0 b = 0
# h-h : a = 80/81 b = 80/81
# a-h : a = 1 b = 10/9
###############################################################################
#
*
ni SV
# ni (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1506.6346013010 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# H.Horn, Feb. 1992
*
6 s
71074.803211 .14260386729E-02
10672.020941 .10928236994E-01
2428.1389007 .54212626938E-01
685.53595148 .18874768902
223.10072863 .38324616985
76.842014042 .29550637144
3 s
148.71122016 -.11014443059
17.459154987 .64521426988
7.1625280665 .44797838103
3 s
12.556137125 -.22645403224
2.0735740488 .72320959286
.85382640602 .44868026476
1 s
.10536766271 1.0000000000
1 s
.38134087688E-01 1.0000000000
5 p
916.73608662 .93439635610E-02
216.06139913 .69737374902E-01
68.383914817 .27073495012
24.593843952 .53078301549
9.1392960204 .34410229438
3 p
4.7193371746 .34076082016
1.8161849234 .56580169611
.67840750720 .23616717361
4 d
47.093832108 .28982316948E-01
13.146463975 .15494995950
4.4170548925 .37633115111
1.4771565078 .47365096014
1 d
.43735921792 .31247837833
*
ni SVP
*
-> ni SV
-> ni P
*
ni SVDP
*
-> ni SV
-> ni DP
*
ni DZ
# ni (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1506.7922576508 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# H.Horn, Feb. 1992
*
6 s
409347.86899 .21251775671E-03
61355.839255 .16484929893E-02
13964.858128 .85853287121E-02
3956.8598699 .35015333983E-01
1296.0290474 .11427672717
475.27876516 .28015249519
2 s
188.98838775 .39246284244
76.928736976 .30331302178
1 s
19.331828730 1.0000000000
1 s
8.3876399732 1.0000000000
1 s
2.5894342897 1.0000000000
1 s
1.0071374699 1.0000000000
1 s
.12732573122 1.0000000000
1 s
.46189806319E-01 1.0000000000
3 p
2329.8384386 -.18414189988E-02
552.60693015 -.15173689070E-01
178.71193584 -.73004669649E-01
3 p
67.841750813 -.23224844852
28.028033533 -.43596047040
12.076469199 -.38213785733
1 p
5.0694186684 1.0000000000
1 p
1.9911895236 1.0000000000
1 p
.73006887823 1.0000000000
3 d
47.088303645 .31522580302E-01
13.144067226 .16855325691
4.4158589541 .40930004652
1 d
1.4769996640 .51501527779
1 d
.43728964755 .33962671234
*
ni DZP
*
-> ni DZ
-> ni P
*
ni DZDP
*
-> ni DZ
-> ni DP
*
ni P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.146588 1.000000
*
ni DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.146588 1.000000
1 p
.044447 1.000000
*
ni SV.3D
# ni (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1506.5741073807 a.u. (virial theorem = 2.000000001)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
6 s
71025.581340 .14214076431E-02
10664.641735 .10892594872E-01
2426.4563218 .54032942233E-01
685.05488407 .18809123446
222.93126485 .38176103136
76.788590999 .29399550739
3 s
148.76643475 -.10950279186
17.441864817 .64256916190
7.1398382086 .44364323087
3 s
12.584756338 -.22650380564
2.0532025452 .72742171502
.81105586017 .42960331302
1 s
.84940207052E-01 1.0000000000
1 s
.32317768201E-01 1.0000000000
5 p
915.39900528 .93126531144E-02
215.74362532 .69486406030E-01
68.281290764 .26959440935
24.554930665 .52781091851
9.1216967912 .34118163483
3 p
4.7007271251 .33882091842
1.7933340920 .56029887423
.65492086608 .23850674608
4 d
42.938990782 .31938298820E-01
11.891541607 .16519665761
3.9355638326 .37941393019
1.2702627019 .45822188651
1 d
.34957999628 .32349240265
*
ni SV.1S
# ni (12s8p5d) / [3s2p2d] {633/53/41}
# SCF energy is -1506.3973985128 a.u. (virial theorem = 2.000000000)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
6 s
70895.447127 .14279542983E-02
10645.133105 .10942439760E-01
2422.0164922 .54273819980E-01
683.79331912 .18886130788
222.51243329 .38287304637
76.654577654 .29402930031
3 s
148.84606242 -.10999555096
17.406435122 .64837587358
7.0987420225 .44282557586
3 s
12.641776351 -.22715075720
2.0139016480 .75469035454
.75481168773 .40141432095
5 p
914.81991956 .93554298343E-02
215.60635526 .69797789606E-01
68.237224184 .27072816015
24.538107083 .52971062150
9.1141304414 .34188189893
3 p
4.6845848842 .34465156449
1.7742973493 .56741255926
.63374535655 .24166125363
4 d
38.659428174 .36580825212E-01
10.607841962 .18190683391
3.4432322627 .39178913671
1.0634804943 .45132181601
1 d
.26520300905 .34512019501
*
ni DZ.3D
# ni (14s9p5d) / [8s5p2d] {62111111/33111/41}
# SCF energy is -1506.7293742764 a.u. (virial theorem = 2.000000000)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
6 s
409870.33381 .22384929246E-03
61434.060902 .17363977378E-02
13982.648098 .90432493075E-02
3961.8540683 .36885851848E-01
1297.5260439 .12043074679
475.60226912 .29560199959
2 s
188.93521738 .40833790458
76.847738337 .31490311550
1 s
19.316060532 1.0000000000
1 s
8.3610141919 1.0000000000
1 s
2.5362542627 1.0000000000
1 s
.96676907612 1.0000000000
1 s
.10886675097 1.0000000000
1 s
.40325969386E-01 1.0000000000
3 p
2329.1311413 -.19390784903E-02
552.40179143 -.15981599648E-01
178.58230413 -.76960340657E-01
3 p
67.733576156 -.24847059162
27.949692293 -.46621904005
12.023804547 -.40681042955
1 p
5.0362815854 1.0000000000
1 p
1.9597280056 1.0000000000
1 p
.70304291300 1.0000000000
4 d
42.919309862 .32796612020E-01
11.885144712 .16963596667
3.9327120062 .38949401593
1.2692666345 .47012888215
1 d
.34922909983 .33173895183
*
ni DZ.1S
# ni (12s9p5d) / [6s5p3d] {621111/33111/311}
# SCF energy is -1506.5503691654 a.u. (virial theorem = 2.000000001)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
6 s
411083.66720 .21284119945E-03
61615.958270 .16510172455E-02
14023.949076 .85990052587E-02
3973.3904236 .35081395847E-01
1300.9779299 .11465035900
476.35204962 .28223637683
2 s
188.80212843 .39735081493
76.648111856 .30496106945
1 s
19.248903844 1.0000000000
1 s
8.2825105710 1.0000000000
1 s
2.3939226211 1.0000000000
1 s
.87571234379 1.0000000000
3 p
2327.3997702 -.19863449796E-02
551.96522230 -.16372818101E-01
178.39325577 -.78890728140E-01
3 p
67.617312253 -.24615665460
27.875540089 -.46163496115
11.977399986 -.40111000980
1 p
5.0087899270 1.0000000000
1 p
1.9345280523 1.0000000000
1 p
.68020567722 1.0000000000
3 d
38.645630414 .36599810564D-01
10.603574065 .18200011662
3.4411295576 .39193786434
1 d
1.0625709690 .45131132558
1 d
.26496071502 .34493665340
*
ni (14s8p6d)[5s2p2d]
ni SV.6d
# ni (14s8p6d) / [5s2p2d] {63311/53/51}
# SCF energy is -1506.6654234756 a.u. (virial theorem = 1.999999999)
# optimized for atomic ground state Ni(3F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# A. Schaefer, Feb. 1992
*
6 s
71075.472146 .15133067476E-02
10672.121175 .11597005278E-01
2428.1617107 .57530279099E-01
685.54244094 .20029893893
223.10297657 .40670224766
76.842735926 .31359884146
3 s
148.71275755 -.12419638237
17.458793952 .72753714137
7.1625538288 .50517165355
3 s
12.555172810 -.26292226434
2.0734323196 .83988554227
.85459566958 .52080731489
1 s
.10600152136 1.0000000000
1 s
.38378022362E-01 1.0000000000
5 p
916.75119823 .10635651736E-01
216.06547922 .79377294994E-01
68.384699566 .30817267019
24.593391985 .60419319148
9.1392156069 .39170836846
3 p
4.7222838587 .38030868279
1.8186335669 .63243282590
.67959095835 .26438304296
5 d
74.603182301 -.14605042490E-01
21.594512422 -.90282226014E-01
7.6247440283 -.28112661903
2.8634366634 -.47215373484
1.0311255501 -.47798456101
1 d
.33069079860 -.25587718735
*
ni (14s8p6d)[5s2p2d].3D
ni SV.6d.3D
# ni (14s8p6d) / [5s2p2d] {63311/53/51}
# SCF energy is -1506.6158044490 a.u. (virial theorem = 1.999999999)
# optimized for d9 state Ni(3D)
# calculation performed in I-symmetry
# A. Schaefer, Feb. 92
*
6 s
71027.970702 .14218091526E-02
10664.997675 .10895685955E-01
2426.5367774 .54048380421E-01
685.07777794 .18814616593
222.93887876 .38188013841
76.790877039 .29410382752
3 s
148.76787497 -.10954466377
17.441768230 .64278804172
7.1401799291 .44388494031
3 s
12.582959822 -.22665857944
2.0532950318 .72781575937
.81237699710 .42995365851
1 s
.86158436240E-01 1.0000000000
1 s
.32808602463E-01 1.0000000000
5 p
915.40580382 .93147965845E-02
215.74569589 .69502070278E-01
68.281035626 .26966864491
24.554204310 .52795107396
9.1216752643 .34129965230
3 p
4.7044038219 .33885714622
1.7961605516 .56149276341
.65644221949 .23925231251
5 d
67.350616613 .14323284492D-01
19.356485116 .85800499470D-01
6.7732584881 .25432884556
2.4871296493 .40263329463
.85833448363 .39630313852
1 d
.25622856705 .23332204650
*
ni (12s8p6d)[3s2p2d].3D
ni SV.6d.1S
# ni (12s8p6d) / [3s2p2d] {633/53/51}
# SCF energy is -1506.4549344412 a.u. (virial theorem = 2.000000002)
# optimized for d10 state Ni(1S)
# A. Schaefer, Feb. 92
*
6 s
70894.460116 .14335878005E-02
10644.981939 .10985612014E-01
2421.9816689 .54487903758E-01
683.78332046 .18960577817
222.50894455 .38437841261
76.653331271 .29517960000
3 s
148.84834742 -.11070146649
17.405999346 .65252457593
7.0984286931 .44573397022
3 s
12.639576841 -.22824788145
2.0134744629 .75829550614
.75572537413 .40302956072
5 p
914.80916984 .94177701435E-02
215.60375999 .70262788711E-01
68.234975437 .27254434016
24.536858285 .53323509134
9.1138655426 .34419873313
3 p
4.6862633290 .34688343717
1.7755532309 .57186986034
.63509117028 .24317493466
5 d
59.962863904 .16871398325D-01
17.081030464 .97470729028D-01
5.9086911015 .27211536822
2.1086291756 .40307240198
.68954996668 .38403523910
1 d
.18617745036 .25442880538
*
###############################################################################
# atomic SCF calculation of ---> Ni(3F) 14s9p5d <---
# SCF energy is -1506.8127006288 a.u. (virial theorem = 2.000000001)
# calculation performed in Oh-symmetry with 3d-occupation t2g**6 eg**2;
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(3F) = -1506.80665263 a.u. (virial theorem = 1.99997832)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 389968.01281 .21030632012E-03 .64641468013E-04 .24167609487E-04
# 58453.784749 .16321516975E-02 .49786294319E-03 .18709754418E-03
# 13304.409024 .84816197495E-02 .26343241996E-02 .98337900620E-03
# 3767.7253695 .34584392187E-01 .10729341941E-01 .40528725654E-02
# 1228.8421194 .11278182126 .37529795721E-01 .14073226794E-01
# 443.38855258 .27813578452 .10076262434 .39016106356E-01
# 172.84817127 .42164368657 .21286537612 .83216952047E-01
# 70.767694172 .26973206916 .16987930184 .75839907941E-01
# 21.585574643 .27182015490E-01 -.48616182831 -.28732578237
# 9.0702900069 -.59168081479E-02 -.63006541189 -.51608845979
# 2.5249192881 .18828555799E-02 -.64851267293E-01 .60493385747
# 1.0044374974 -.83824668331E-03 .11465437665E-01 .65125606403
# .12796861139 .19248475452E-03 -.24409420113E-02 .23986303353E-01
# .46455929097E-01 -.92570025116E-04 .11543311004E-02 -.88387930072E-02
# eigenvalue -305.6097805 -37.9068679 -4.8760372
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .49667209149E-05
# .38549657152E-04
# .20187646001E-03
# .83641202254E-03
# .28873135246E-02
# .80909104706E-02
# .17112195676E-01
# .16190305185E-01
# -.63558512255E-01
# -.11569211044
# .16489587932
# .30693183350
# -.58098688885
# -.54628571750
# eigenvalue -.2729261
# occupation 2.0000000
# 2p 3p
# 2360.2498773 -.18153571633E-02 -.67316438851E-03
# 559.28741197 -.15024367651E-01 -.55636806170E-02
# 179.95952824 -.73174792998E-01 -.28035784317E-01
# 67.474084694 -.22990534481 -.91008102381E-01
# 27.457296114 -.42822235127 -.18538284316
# 11.678922538 -.36791990829 -.12976936002
# 4.6074382133 -.76393890080E-01 .31138597153
# 1.8653880703 .28052880376E-02 .59048533425
# .69704870434 -.16945093939E-02 .26281554502
# eigenvalue -32.9314426 -3.2668427
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 47.093490258 .31248211728E-01
# 13.144128341 .16712538049
# 4.4154788063 .40586818022
# 1.4767288956 .51070932640
# .43712158928 .33672547318
# eigenvalue -.6738402 / -.7515618
# occupation 6 * 2.0000000 2 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
VALENCE(DZ) basis=ni DZ
$ehtao
*
VALENCE(DZ) ehtdata (4d20.14)
# SCF energy is -1506.7368630732 a.u.
# roothaan a = 35/36 b = 35/36
#
1 s eigenvalue=-.30561629584843D+03 nsaos=8
-.37472330078894D+00-.69308197792322D+00-.35454918301943D-01 .12543427259245D-01
-.44204527428232D-02 .17783172577877D-02-.40820516770012D-03 .19646666422183D-03
2 s eigenvalue=-.37909005403997D+02 nsaos=8
.12465578735651D+00 .36768636771013D+00-.55981835361409D+00-.54505352933864D+00
-.52928379226038D-01 .70128398171152D-02-.15867396135575D-02 .75002152251952D-03
3 s eigenvalue=-.48795454632899D+01 nsaos=8
.47079318713091D-01 .14943512849746D+00-.33458841073325D+00-.47611125873920D+00
.61621222560952D+00 .65922501414641D+00 .23562559396381D-01-.86757475585190D-02
4 s eigenvalue=-.27316053356929D+00 nsaos=8
-.97033650467971D-02-.31136917653002D-01 .73915111150635D-01 .10744501745939D+00
-.16729609044127D+00-.30928570436999D+00 .58753907821973D+00 .53975014707845D+00
1 p eigenvalue=-.32940079186849D+02 nsaos=5
-.85246701471396D-01-.91187898678415D+00 .86966738673619D-01 .38548240910676D-03
.11536312027207D-02
2 p eigenvalue=-.32712974970763D+01 nsaos=5
-.31783479989403D-01-.37575568301142D+00-.27565147302284D+00-.60854884058965D+00
-.29001667988341D+00
1 d eigenvalue=-.68290567072958D+00 nsaos=3
-.49325999085550D+00-.47152258440745D+00-.31338904756179D+00
$end
|
