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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: na,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: na,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:23:12 chris
# comments to additional p-GTO
#
# Revision 1.2 1992/08/12 14:06:26 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:44 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR SODIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(2S) = -161.85891 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Na(2S) in symmetry I:
# a = 0 b = 0
###############################################################################
#
*
na SV
# na (10s5p) / [4s1p] {5311/5}
# Only a factor for splitting the exponent of the 2s-shell in the sz9s5p basis
# was optimized. Therefor this is no minimum on the energy surface!
# SCF energy is -161.7917031467 a.u. (virial theorem = 1.999692746)
# A. Schaefer, Jan. 92
*
5 s
4098.2003908 -.58535911879E-02
616.49374031 -.43647161872E-01
139.96644001 -.19431465884
39.073441051 -.48685065731
11.929847205 -.41881705137
3 s
20.659966030 .85949689854E-01
1.9838860978 -.56359144041
.64836323942 -.51954009048
1 s
.52443967404E-01 1.0000000000
1 s
.28048160742E-01 1.0000000000
5 p
75.401862017 .154353625324E-01
17.274818978 .997382931840E-01
5.1842347425 .312095939659
1.6601211973 .492956748074
.51232528958 .324203983180
*
na SVP
*
-> na SV
-> na P
*
na DZ
# na (11s5p) / [6s2p] {521111/41}
# SCF energy is -161.8381829223 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
28048.884797 .46752375687E-03
4207.0284406 .36133313466E-02
957.88477766 .18529180011E-01
272.15296475 .71293975062E-01
91.091312119 .19046447410
2 s
38.078679609 .41823582126
20.306999872 .45441713959
1 s
9.2665418351 1.0000000000
1 s
2.2160241629 1.0000000000
1 s
.69205019147 1.0000000000
1 s
.40524497194E-01 1.0000000000
4 p
75.430599161 .15424950859E-01
17.277911860 .99754770477E-01
5.1829377222 .31216741273
1.6602128738 .49268483296
1 p
.51271194274 1.0000000000
*
na DZP
*
-> na DZ
-> na P
*
na TZ
# na (12s6p) / [7s2p] {5121111/51}
# SCF energy is -161.8519976833 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Feb. 92
*
5 s
48876.198147 .30495709844E-03
7327.2863708 .23632832600E-02
1667.4194652 .12268450799E-01
471.58101196 .49625176611E-01
152.93669811 .15949591775
1 s
54.355855466 1.0000000000
2 s
20.765222811 .40072046428
8.3599495733 .18337372711
1 s
2.1480945935 1.0000000000
1 s
.68819414237 1.0000000000
1 s
.60477104119E-01 1.0000000000
1 s
.27134094349E-01 1.0000000000
5 p
137.96254761 .59264627843E-02
32.209105361 .42543992714E-01
9.9746379096 .16644534833
3.4780930022 .36814914529
1.2284371548 .45781035245
1 p
.41731936406 1.0000000000
*
na TZP
*
-> na TZ
-> na P
*
na P
# additional p-GTO
# Ref.: R. Ahlrichs 12.08.92, as steeper s-GTO of SV.
# which is optimal for NanClm: C. Ochsenfeld.
*
1 p
.052 1.00
*
na (9s5p)[3s1p]
# na (9s5p) / [3s1p] {531/5}
# SCF energy is -161.7910249405 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
4098.2003908 -.58535911879E-02
616.49374031 -.43647161872E-01
139.96644001 -.19431465884
39.073441051 -.48685065731
11.929847205 -.41881705137
3 s
20.659966030 .85949689854E-01
1.9838860978 -.56359144041
.64836323942 -.51954009048
1 s
.38353054998E-01 1.0000000000
5 p
75.401862017 .15435362532E-01
17.274818978 .99738293184E-01
5.1842347425 .31209593966
1.6601211973 .49295674807
.51232528958 .32420398318
*
na (10s6p)[6s2p]
# na (10s6p) / [6s2p] {511111/51}
# SCF energy is -161.8476063847 a.u. (virial theorem = 1.999999991)
# H. Horn, Aug. 91
*
5 s
25673.554 .66910449E-03
3850.9281 .51689886E-02
876.39328 .26482628E-01
247.88880 .10242799
80.381955 .29147948
1 s
28.455576 1.0000000
1 s
10.526026 1.0000000
1 s
2.1656291 1.0000000
1 s
.68518406 1.0000000
1 s
.40691976E-01 1.0000000
5 p
138.08264 .58168546E-02
32.237985 .41758728E-01
9.9847653 .16339925
3.4818053 .36164777
1.2298071 .44996514
1 p
.41810309 1.0000000
*
na (11s7p)[6s3p]
# na (11s7p) / [6s3p] {521111/511}
# SCF energy is -161.8508456107 a.u. (virial theorem = 2.000000001)
# H. Horn, Sep. 91
*
5 s
28068.246275 .46750860548E-03
4209.8657300 .36133542737E-02
958.50055366 .18530359999E-01
272.32785099 .71298572038E-01
91.159620781 .19046052124
2 s
38.115356790 .41808993984
20.323069715 .45497443240
1 s
9.2700764487 1.0000000000
1 s
2.2175588210 1.0000000000
1 s
.69279320092 1.0000000000
1 s
.40723005993E-01 1.0000000000
5 p
243.15496602 .23098767711E-02
57.363819091 .17882257242E-01
18.092421670 .79672754573E-01
6.5730214120 .22496194750
2.5202991185 .38993858534
1 p
.95911825013 1.0000000000
1 p
.35102557367 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Na(2S) 10s6p (uncontracted) <---
# SCF energy is -161.8483666006 a.u. (virial theorem = 1.999999999)
# derived from Huzinaga 10s6p E(2S)=-161.83635
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 23093.884 .68170406E-03 -.16514000E-03 .24530753E-04
# 3464.6435 .52540176E-02 -.13038354E-02 .19559739E-03
# 788.78326 .26841164E-01 -.65269928E-02 .96566817E-03
# 223.38914 .10196903 -.26872855E-01 .40641017E-02
# 72.721683 .27944996 -.76269981E-01 .11276655E-01
# 26.101761 .44875591 -.17744154 .27793239E-01
# 9.9080851 .27545016 -.12508293 .18196647E-01
# 2.1649044 .18072325E-01 .54988179 -.92293506E-01
# .68346452 -.28988301E-02 .58014440 -.20511358
# .40700202E-01 .30773436E-03 .10340070E-01 1.0407786
# eigenvalue -40.4755085 -2.7940930 -.1809482
# occupation 2.0000000 2.0000000 1.0000000
# 2p
# 138.09111 .57946482E-02
# 32.239221 .41603460E-01
# 9.9848739 .16279624
# 3.4817739 .36031459
# 1.2298179 .44829306
# .41810340 .23043187
# eigenvalue -1.5158841
# occupation 3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Na(2S) 11s7p (uncontracted) <---
# SCF energy is -161.8542617614 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(2S)=-161.84807
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 31859.183224 .45617517806E-03 -.11152469836E-03 -.16544481076E-04
# 4777.7625020 .35285365987E-02 -.86291913803E-03 -.12779055766E-03
# 1087.3282679 .18161678341E-01 -.44900698916E-02 -.66707612150E-03
# 307.63114781 .71380085319E-01 -.18061607218E-01 -.26775426245E-02
# 99.890644090 .21167614953 -.57914668030E-01 -.86662877354E-02
# 35.542324286 .41560193748 -.13717036258 -.20615880241E-01
# 13.351445613 .37367900573 -.19441064137 -.30463224223E-01
# 4.4475287277 .63146999590E-01 .83051419002E-01 .15180942615E-01
# 1.6809542276 -.56841028754E-02 .60709526592 .10937699810
# .58554262086 .21753555426E-02 .44372098225 .17994503840
# .41053097497E-01 -.15607761444E-03 .59821425875E-02 -1.0455474410
# eigenvalue -40.4770630 -2.7964700 -.1810951
# occupation 2.0000000 2.0000000 1.0000000
# 2p
# 243.19632601 .22468576562E-02
# 57.371665115 .17395258146E-01
# 18.099656464 .77459468294E-01
# 6.5735410292 .21905957609
# 2.5196361199 .37921307365
# .96014838772 .39345813146
# .35145491569 .16261304861
# eigenvalue -1.5177071
# occupation 3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Na(2S) 12s9p (uncontracted) <---
# SCF energy is -161.8560302465 a.u. (virial theorem = 2.000000000)
# derived from 12s9p = 12s/6s (631111) 9p/5p (42111) from hondo library
# default dunning contraction E(2S)=-161.845887
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 31750.425470 .45812798499E-03 -.11197908051E-03 .16986243772E-04
# 4761.4672119 .35435109595E-02 -.86674899680E-03 .13041424038E-03
# 1083.6196769 .18237814694E-01 -.45072902467E-02 .68677821820E-03
# 306.58102322 .71658751250E-01 -.18141617261E-01 .27230850083E-02
# 99.545745039 .21237880480 -.58087954000E-01 .89551850271E-02
# 35.415562424 .41630321737 -.13769173789 .20788038383E-01
# 13.297037596 .37298984542 -.19390473662 .31931212393E-01
# 4.3877653447 .62469718817E-01 .86146494474E-01 -.19189743441E-01
# 1.6747257710 -.62834051269E-02 .60453876152 -.10263032820
# .58860838872 .24443399052E-02 .44130229793 -.19887046894
# .56403979268E-01 -.44490299120E-03 .13030764277E-01 .65590309162
# .23069677076E-01 .24322334822E-03 -.56752903544E-02 .43122935797
# eigenvalue -40.4768559 -2.7963646 -.1820236
# occupation 2.0000000 2.0000000 1.0000000
# 2p
# 689.33846531 .37626143712E-03
# 163.41279100 .31915722934E-02
# 52.738292770 .16397815500E-01
# 19.762425029 .59949780869E-01
# 8.1114751500 .15919354327
# 3.4889896380 .29061031382
# 1.5088518755 .36380960871
# .64284707511 .28179497823
# .26046938326 .77747061618E-01
# eigenvalue -1.5176634
# occupation 3 *2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Na 14s9p (uncontracted) <---
# SCF energy is -161.8584370818 a.u. (virial theorem = 2.000000000)
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 128983.96170 -.79638839013E-04 .19413892885E-04 -.29255318819E-05
# 19325.397745 -.61835158793E-03 .15149870292E-03 -.22749682169E-04
# 4398.1782277 -.32377123408E-02 .78966419354E-03 -.11920766580E-03
# 1245.5002338 -.13441868300E-01 .33296320243E-02 -.49939037540E-03
# 406.12829947 -.46584429784E-01 .11628704933E-01 -.17615665619E-02
# 146.38046993 -.13280079867 .35321010180E-01 -.53055136117E-02
# 56.770624892 -.29013240439 .84715496329E-01 -.13005627119E-01
# 23.238128393 -.40329747720 .16021234145 -.24479006415E-01
# 9.7383862833 -.24132533217 .13338547708 -.21968016668E-01
# 3.1455878231 -.24444754859E-01 -.25563480594 .47199158659E-01
# 1.2721344880 .32467961441E-02 -.58995610662 .11234500992
# .49609983518 -.13941186909E-02 -.30650212936 .17310957847
# .58570908644E-01 .23898128964E-03 -.61187677032E-02 -.64358022211
# .23344006904E-01 -.12207153065E-03 .22129513600E-02 -.45348249327
# eigenvalue -40.4782393 -2.7968751 -.1820760
# occupation 2.0000000 2.0000000 1.0000000
# 2p
# 690.02808061 -.37562228078E-03
# 163.56938429 -.31866976044E-02
# 52.783476894 -.16379003297E-01
# 19.777245383 -.59888023090E-01
# 8.1199829651 -.15895776291
# 3.4924788410 -.29069271221
# 1.5092323157 -.36396529422
# .64335696718 -.28158214473
# .26090569846 -.78033977639E-01
# eigenvalue -1.5180133
# occupation 3 *2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2S(DZ) basis=na DZ
$ehtao
*
2S(DZ) ehtdata (4d20.14)
# SCF energy is -161.8381829223 a.u.
#
1 s eigenvalue=-.40475381391521D+02 nsaos=6
.29977832199510D+00 .57848340531040D+00 .22586019477041D+00 .17084458955652D-01
-.25340301379642D-02 .27585670572030D-03
2 s eigenvalue=-.27922686077224D+01 nsaos=6
-.76942136563634D-01-.21629987895964D+00-.11614035081675D+00 .54332738471076D+00
.59219417665724D+00 .10595056048331D-01
3 s eigenvalue=-.18060873455068D+00 nsaos=6
-.11434003603515D-01-.33328259280829D-01-.16943013060629D-01 .90198882824807D-01
.20674080159426D+00-.10402087230272D+01
1 p eigenvalue=-.15129858927022D+01 nsaos=2
.79262473542202D+00 .32406920288953D+00
$end
|
