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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: f,v 1.5 1992/10/08 16:33:06 ansgar Exp $
# $Log: f,v $
# Revision 1.5 1992/10/08 16:33:06 ansgar
# basis 'f (13s8p)[8s5p]' added
#
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:21:19 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:04:02 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:13 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR FLUORINE
# (fully optimized)
#
###############################################################################
# HF limit : E(2P) = -99.409349 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for F(2P) in symmetry I:
# a = 24/25 b = 24/25
###############################################################################
#
*
f SV
# f (7s4p) / [3s2p] {511/31}
# SCF energy is -99.2796895705 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
2894.8325990 -.53408255515E-02
435.41939120 -.39904258866E-01
98.843328866 -.17912768038
27.485198001 -.46758090825
8.5405498171 -.44653131020
1 s
1.0654578038 1.0000000000
1 s
.33247346748 1.0000000000
3 p
22.696633924 -.45212874436E-01
4.9872339257 -.23754317067
1.3491613954 -.51287353587
1 p
.34829881977 1.0000000000
*
f SVP
*
-> f SV
-> f P
*
f DZ
# f (8s4p) / [4s2p] {5111/31}
# SCF energy is -99.3545187656 a.u. (virial theorem = 1.999999996)
# H. Horn, Aug. 91
*
5 s
8709.5462 .13935739E-02
1307.4134 .10695073E-01
297.36441 .53389308E-01
83.602154 .19112479
26.385121 .44987537
1 s
8.6499174 1.0000000
1 s
1.5043291 1.0000000
1 s
.43408405 1.0000000
3 p
22.665994 .34028872E-01
4.9760341 .17865315
1.3476543 .38497323
1 p
.34775168 1.0000000
*
f DZP
*
-> f DZ
-> f P
*
f TZ
# f (10s6p) / [6s3p] {511111/411}
# SCF energy is -99.4048383121 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
20450.489 .51103495E-03
3066.9547 .39518820E-02
697.91003 .20334553E-01
197.27020 .79876480E-01
63.728343 .23775601
1 s
22.321809 1.0000000
1 s
8.1557609 1.0000000
1 s
2.2114295 1.0000000
1 s
.89038567 1.0000000
1 s
.30696604 1.0000000
4 p
80.218020 .63744464E-02
18.587281 .44360191E-01
5.6844581 .16880038
1.9512781 .36162979
1 p
.67024114 1.0000000
1 p
.21682252 1.0000000
*
f TZP
*
-> f TZ
-> f P
*
f P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
# depending on atomic charge, values down to 0.4 result in molecular
# optimization, e.g. for Li2F.
*
1 d
1.40 1.00
*
f (7s3p)[3s2p]
# f (7s3p) / [3s2p] {511/21}
# SCF energy is -99.16808146055 a.u. (virial theorem = 1.999999990)
# A. Schaefer, Jan. 92
*
5 s
2901.0015955 .53554500036E-02
436.34510928 .40017386869E-01
99.053647283 .17970629259
27.548723445 .46948504414
8.5621390958 .44955065418
1 s
1.0749915210 1.0000000000
1 s
.33854056416 1.0000000000
2 p
10.554123132 .12741955418
2.1932157247 .48032204134
1 p
.48018074844 1.0000000000
*
f (9s5p)[5s3p]
# f (9s5p) / [5s3p] {51111/311}
# SCF energy is -99.3959700012 a.u. (virial theorem = 2.000000022)
# H. Horn, Aug. 91
*
5 s
16378.842 .67472769E-03
2456.8546 .52102853E-02
559.14181 .26644469E-01
158.16463 .10238067
51.292008 .28657047
1 s
18.178104 1.0000000
1 s
6.7441248 1.0000000
1 s
1.3187418 1.0000000
1 s
.39125349 1.0000000
3 p
43.911035 .16648135E-01
9.9304240 .10442603
2.9313662 .31702885
1 p
.91434720 1.0000000
1 p
.26784158 1.0000000
*
f (11s7p)[6s4p]
# f (11s7p) / [6s4p] {611111/4111}
# SCF energy is -99.4074698159 a.u. (virial theorem = 1.999999998)
# H. Horn, Sep. 91
*
6 s
48666.437524 .19486097414E-03
7293.7458716 .15118492059E-02
1659.8356438 .78827553989E-02
469.64753305 .32352717758E-01
152.45143785 .10866567332
53.973327932 .28948142800
1 s
20.017586087 1.0000000000
1 s
7.5598266207 1.0000000000
1 s
1.9766589972 1.0000000000
1 s
.80003737925 1.0000000000
1 s
.28738117836 1.0000000000
4 p
140.98747867 .25094308398E-02
33.153685084 .18902307102E-01
10.356725714 .81866032518E-01
3.7179529728 .22502310814
1 p
1.4016764667 1.0000000000
1 p
.51911639723 1.0000000000
1 p
.18228052061 1.0000000000
*
f (13s8p)[8s5p]
# f (13s8p) / [8s5p] {61111111/41111}
# SCF energy is -99.4090463076 a.u. (virial theorem = 2.000000050)
# A. Schaefer, Oct. 92
*
6 s
159499.79497 .39102571077E-04
23891.607221 .30383797417E-03
5440.0598370 .15927113559E-02
1541.5172577 .66685477037E-02
502.71601624 .23700411366E-01
181.09289017 .72329159752E-01
1 s
70.190424518 1.0000000000
1 s
28.768443450 1.0000000000
1 s
12.346513065 1.0000000000
1 s
5.4103890967 1.0000000000
1 s
1.7707869891 1.0000000000
1 s
.68685359610 1.0000000000
1 s
.25733258913 1.0000000000
4 p
241.15542141 .84993525669E-03
57.062488372 .68132611211E-02
18.141825764 .32003470522E-01
6.6521340126 .10367705030
1 p
2.6399926877 1.0000000000
1 p
1.0645959566 1.0000000000
1 p
.41956557105 1.0000000000
1 p
.15756431207 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 7s4p <---
# SCF energy is -99.3462183972 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 2973.4997046 -.52590584026E-02 -.12092301431E-02
# 447.25783120 -.39233645111E-01 -.93573417113E-02
# 101.57185900 -.17619356211 -.42823390798E-01
# 28.268552755 -.45719988226 -.14052491559
# 8.7349389301 -.44730688010 -.19520721834
# 1.3841118258 -.37028368038E-01 .51799309070
# .41199921824 .89840651033E-02 .60912564518
# eigenvalue -26.3659766 -1.5632256
# occupation 2.0000000 2.0000000
# 2p
# 22.658300194 .44897518573E-01
# 4.9749914492 .23575465344
# 1.3466519487 .50828613121
# .34729031582 .45821884951
# eigenvalue -.7161735
# occupation 3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 8s4p (uncontracted) <---
# SCF energy is -99.3654067407 a.u. (virial theorem = 1.999999963)
# derived from Huzinaga, 8s4p, E(2P)=-99.365316
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 7089.4229 .17874554E-02 .41771301E-03
# 1064.6930 .13682952E-01 .31362595E-02
# 242.34594 .67071897E-01 .16354400E-01
# 68.373874 .22811447 .56566351E-01
# 21.951097 .46291675 .15575290
# 7.5508154 .36035809 .15997164
# 1.3541243 .25004759E-01 -.54258239
# .40017031 -.50828197E-02 -.58883978
# eigenvalue -26.3755757 -1.5638363
# occupation 2.0000000 2.0000000
# 2p
# 22.660184 .44896508E-01
# 4.9759904 .23574449
# 1.3468119 .50841208
# .34721546 .45813866
# eigenvalue -.7165287
# occupation 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 9s5p (uncontracted) <---
# SCF energy is -99.3964022689 a.u. (virial theorem = 2.000000018)
# derived from Huzinaga, 9s5p, E(2P)=-99.395926
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 14846.076 .71269161E-03 -.16341763E-03
# 2227.4029 .54903794E-02 -.12936117E-02
# 507.13931 .27998299E-01 -.64348042E-02
# 143.63702 .10571953 -.26503586E-01
# 46.739576 .28590403 -.73428976E-01
# 16.766300 .44922822 -.17067515
# 6.3698736 .26608895 -.11316350
# 1.3163749 .15426033E-01 .56290684
# .39009008 -.23560882E-02 .56871367
# eigenvalue -26.3795513 -1.5686653
# occupation 2.0000000 2.0000000
# 2p
# 43.906816 .16651160E-01
# 9.9297871 .10443861
# 2.9312473 .31704696
# .91433035 .48681343
# .26782530 .33527195
# eigenvalue -.7257063
# occupation 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 10s6p (uncontracted) <---
# SCF energy is -99.4052221025 a.u. (virial theorem = 2.000000002)
# derived from Huzinaga, 10s6p, E(2P)=-99.404946
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 19188.521 -.51735844E-03 -.11967105E-03
# 2877.8824 -.39981272E-02 -.92948309E-03
# 654.95056 -.20528780E-01 -.47950787E-02
# 185.26718 -.79895547E-01 -.19313339E-01
# 60.078776 -.23161105 -.60008107E-01
# 21.294442 -.43259083 -.14027610
# 7.9194714 -.34826495 -.17603906
# 2.2408880 -.42774763E-01 .17507858
# .87620779 .79341123E-02 .60481790
# .30293564 -.23954547E-02 .36648120
# eigenvalue -26.3811680 -1.5716468
# occupation 2.0000000 2.0000000
# 2p
# 80.221310 .63698522E-02
# 18.587502 .44334485E-01
# 5.6845085 .16868067
# 1.9514464 .36137826
# .67027110 .44181521
# .21680644 .24361847
# eigenvalue -.7289003
# occupation 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 11s7p (uncontracted) <---
# SCF energy is -99.4080481238 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(2P)=-99.407601
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 40274.986 .20509840E-03 .47583567E-04
# 6036.8816 .15908112E-02 .36735932E-03
# 1373.9353 .82702909E-02 .19340736E-02
# 388.97812 .33644333E-01 .78873544E-02
# 126.68270 .10948248 .27080698E-01
# 45.425796 .26990571 .71948010E-01
# 17.410719 .42451731 .15016251
# 6.8896286 .28246774 .14750516
# 1.9805660 .27786233E-01 -.25125461
# .77120851 -.48968571E-02 -.59427563
# .27865605 .16320877E-02 -.30712971
# eigenvalue -26.3822063 -1.5722212
# occupation 2.0000000 2.0000000
# 2p
# 140.99038 .25015431E-02
# 33.152552 .18844103E-01
# 10.356724 .81613675E-01
# 3.7177506 .22432506
# 1.4017967 .37644222
# .51919554 .38818962
# .18226659 .17696997
# eigenvalue -.7296648
# occupation 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F(2P) 13s9p (uncontracted) <---
# SCF energy is -99.4091644015 a.u. (virial theorem = 2.000000000)
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 148234.36175 -.40294258718E-04 .93432556976E-05
# 22204.841075 -.31319229661E-03 .72304316934E-04
# 5053.4437107 -.16423280279E-02 .38217308207E-03
# 1431.2233632 -.68755922342E-02 .15916041789E-02
# 466.84109064 -.24322316250E-01 .57575095196E-02
# 168.47184370 -.73414327581E-01 .17607213602E-01
# 65.584210657 -.18122919366 .47277360520E-01
# 27.055462119 -.33332616242 .97927378477E-01
# 11.702586996 -.36464559947 .15833049260
# 5.1801105373 -.15782302762 .77725943582E-01
# 1.7485552977 -.10970155926E-01 -.32724723494
# .67864205778 .53160623218E-03 -.57513358582
# .25521739061 -.47057718082E-03 -.25063166098
# eigenvalue -26.3826658 -1.5724697
# occupation 2.0000000 2.0000000
# 2p
# 402.80550163 -.41661763455E-03
# 95.481901908 -.34891465611E-02
# 30.718620353 -.17491151011E-01
# 11.429692932 -.62394391113E-01
# 4.6538052227 -.16198172515
# 1.9797265264 -.28917998302
# .84146552489 -.35597397624
# .34951519599 -.28529923039
# .13896345024 -.94502717334E-01
# eigenvalue -.7299619
# occupation 3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F-(1S) 12s9p <---
# SCF energy is -99.4589771779 a.u. (virial theorem = 2.000000000)
# A. Schaefer, April 92
###############################################################################
# exponents coefficients
# 1s 2s
# 76282.745699 .92410393517E-04 .20794005205E-04
# 11430.065691 .71729535018E-03 .16267705057E-03
# 2601.3795066 .37532501036E-02 .84407755846E-03
# 736.71381877 .15535211022E-01 .35697723054E-02
# 240.26487982 .53399359493E-01 .12297445289E-01
# 86.615955882 .14901037076 .37043715835E-01
# 33.601659432 .31208486995 .84690623158E-01
# 13.785354899 .39928714955 .15530713270
# 5.8037348054 .20642085659 .10169622039
# 1.7315725396 .15305871415E-01 -.32864187495
# .63697705113 -.17111164506E-02 -.57795608668
# .21379682523 .82141088534E-03 -.25404810443
# eigenvalue -25.8292994 -1.0743446
# occupation 2.0000000 2.0000000
# 2p
# 291.61558453 .66489747334E-03
# 69.073560001 .54259948370E-02
# 22.072767171 .26116876861E-01
# 8.1374807535 .88009541028E-01
# 3.2646807743 .20404251852
# 1.3444347754 .31494719375
# .54011670415 .33830013440
# .20324877027 .25173052760
# .68259728111E-01 .95711578214E-01
# eigenvalue -.1807888
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> F-(1S) 14s11p <---
# SCF energy is -99.4593658249 a.u. (virial theorem = 1.999999999)
# A. Schaefer, April 92
###############################################################################
# exponents coefficients
# 1s 2s
# 197347.11959 -.28184163023E-04 .63622475516E-05
# 29558.776324 -.21907068471E-03 .49409450159E-04
# 6726.9377956 -.11500051437E-02 .26000984572E-03
# 1905.1637291 -.48260180222E-02 .10919343116E-02
# 621.37226145 -.17221358226E-01 .39388403025E-02
# 224.17852083 -.53099042237E-01 .12360484265E-01
# 87.234531917 -.13789697333 .33873593861E-01
# 35.916025242 -.28114096672 .76642243943E-01
# 15.415563071 -.38289777654 .13666725679
# 6.7358200331 -.24413469399 .13332951903
# 2.5569609365 -.32911334952E-01 -.11442436559
# 1.1138310004 .24115272055E-02 -.44921371698
# .44549974207 -.17148852940E-02 -.46114921253
# .16466803857 .16641631481E-03 -.13972573436
# eigenvalue -25.8295586 -1.0745544
# occupation 2.0000000 2.0000000
# 2p
# 734.58063291 .13461172732E-03
# 174.10266268 .11647895815E-02
# 56.410104865 .62228913925E-02
# 21.298831774 .23990521555E-01
# 8.8087650181 .71566280999E-01
# 3.8734203606 .16053699622
# 1.7478894590 .25856388471
# .78248058089 .30564723272
# .33863051221 .27306024051
# .13832555824 .17291405016
# .51441819864E-01 .52370788368E-01
# eigenvalue -.1809584
# occupation 3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2P(DZ) basis=f DZ
$ehtao
*
2P(DZ) ehtdata (4d20.14)
# SCF energy is -99.3545187656 a.u.
#
1 s eigenvalue=-.26377330715823D+02 nsaos=4
.63459662780227D+00 .42737691297500D+00 .39580966422778D-01-.88727026011038D-02
2 s eigenvalue=-.15587967244993D+01 nsaos=4
-.17115066657069D+00-.21323878171202D+00 .48067165403939D+00 .65543829988812D+00
1 p eigenvalue=-.71635493638999D+00 nsaos=2
.69183989862909D+00 .45835937462560D+00
$end
|
