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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: sc,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: sc,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 11:31:45 chris
# basissets SVDP, DZDP added
#
# Revision 1.1 1992/04/28 11:06:57 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR SCANDIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(2D) = -759.73572 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Sc(2D) in symmetry I:
# a = 0 b = 0
###############################################################################
#
*
sc SV
#
# sc (14s8p5d) / [5s2p2d] {63311/53/41}
# optimized for atomic ground state Sc(2D)
# SCF energy is -759.6252351669 a.u. (virial theorem = 1.999999997)
# H.Horn, Feb. 1992
*
6 s
38956.081804 .39293205858E-02
5849.5733637 .30093221229E-01
1330.8813154 .14890370950
375.55534165 .51464282906
121.87261370 1.0337708070
41.760243729 .77436851627
3 s
81.060633953 -.28318552316
9.2059823972 1.6770806984
3.7063215732 1.2594733678
3 s
5.9888909988 -.77821367493E-02
.97363432378 .25499692745E-01
.42041019223 .16191560820E-01
1 s
.59440551913E-01 1.0000000000
1 s
.22897806303E-01 1.0000000000
5 p
466.31481262 .19984300385E-01
109.51217097 .14561043072
34.375921827 .54687466223
12.142096955 1.0479006012
4.4336767669 .68894890327
3 p
2.0971291866 .75619214724
.80977606956 1.3178212235
.30834046588 .54312268173
1 d
19.240334928 .27039082144E-01
5.1178995899 .13803684743
1.6554278827 .34869086403
.54016355610 .48594185717
1 d
.16211214518 .34374449689
*
sc SVP
*
-> sc SV
-> sc P
*
sc SVDP
*
-> sc SV
-> sc DP
*
sc DZ
# sc (14s9p5d) / [8s5p3d] {62111111/33111/311}
# optimized for atomic ground state Sc(2D)
# SCF energy is -759.7135729955 a.u. (virial theorem = 2.000000002)
# H.Horn, Feb. 1992
*
6 s
224356.94297 .21995956274E-03
33628.706060 .17060418888E-02
7654.0171483 .88815294669E-02
2168.4396566 .36183704997E-01
709.62663857 .11783926752
259.31731327 .28791645141
2 s
102.47803758 .36705138717
41.443139691 .27161995906
1 s
10.201855624 1.0000000000
1 s
4.3044982698 1.0000000000
1 s
1.2219457424 1.0000000000
1 s
.49725181441 1.0000000000
1 s
.72728077521E-01 1.0000000000
1 s
.29393829275E-01 1.0000000000
3 p
1154.9909592 .20102722718E-02
273.70496612 .16305069846E-01
88.069327311 .76527889024E-01
3 p
33.110760026 .23950904039
13.436440751 .43235380227
5.6580984638 .36969429392
1 p
2.2436704314 1.0000000000
1 p
.88798004276 1.0000000000
1 p
.33282409733 1.0000000000
3 d
19.238524038 .27054664721E-01
5.1173305876 .13813249967
1.6549883906 .34895303019
1 d
.54017604591 1.0000000000
1 d
.16210625295 1.0000000000
*
sc DZP
*
-> sc DZ
-> sc P
*
sc DZDP
*
-> sc DZ
-> sc DP
*
sc P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.089748 1.000000
*
sc DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.089748 1.000000
1 p
.031032 1.000000
*
###############################################################################
# atomic SCF calculation of ---> Sc(2D) 14s9p5d <---
# SCF energy is -759.7238100643 a.u. (virial theorem = 1.999999997)
# H.Horn, Feb. 1992
#
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(2D) = -759.72193506 a.u. (virial theorem = 2.000029176)
# original contraction 14s9p5d / 8s5p3d (62111111/33111/311) :
# E(2D) = -759.70524341 a.u.
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 211727.37728 .21872249387E-03 .64332448954E-04 -.22632010230E-04
# 31737.372216 .16972278314E-02 .49522252448E-03 -.17489463907E-03
# 7223.6363161 .88155692327E-02 .26205956342E-02 -.92096016346E-03
# 2045.6803830 .35881978972E-01 .10646082816E-01 -.37757887780E-02
# 667.12945631 .11643748288 .37090123572E-01 -.13093257466E-01
# 240.55865314 .28410140587 .98294667896E-01 -.35621431441E-01
# 93.622363252 .42249027059 .20474385749 -.75111370930E-01
# 38.151844983 .26071664166 .15624069574 -.64141845795E-01
# 11.254241406 .24706879938E-01 -.48095926251 .25045099353
# 4.5920872112 -.52053487570E-02 -.63088433060 .49783907045
# 1.1863377488 .17928410131E-02 -.63185410763E-01 -.57011085701
# .49472703633 -.91104997897E-03 .14394821644E-01 -.65860048872
# .73249596876E-01 .24334181969E-03 -.34271364948E-02 -.26858566708E-01
# .29645894174E-01 -.12093576529E-03 .16721871346E-02 .99135809544E-02
# eigenvalue -165.8969001 -19.0780965 -2.5653422
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .53573051782E-05
# .41510224671E-04
# .21775627628E-03
# .89763459451E-03
# .30934187034E-02
# .85082739195E-02
# .17769808315E-01
# .15774068899E-01
# -.63497509481E-01
# -.12841643316
# .17670667925
# .37075640227
# -.64080494060
# -.50772439973
# eigenvalue -.2094521
# occupation 2.0000000
# 2p 3p
# 1201.4117378 .19644432174E-02 .66343020516E-03
# 284.51664612 .16031261719E-01 .54102671874E-02
# 91.210809340 .76394595191E-01 .26579310897E-01
# 33.966765794 .23317013938 .83469778439E-01
# 13.628333541 .42608238946 .16491323958
# 5.6821161530 .37105480384 .12903750895
# 2.1796906365 .76440432815E-01 -.27315035887
# .87691606299 -.45769652774E-02 -.59924332758
# .33040737566 .16648500480E-02 -.28528712321
# eigenvalue -15.6659817 -1.5727489
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 19.238919402 -.27045578503E-01
# 5.1166234805 -.13812700789
# 1.6545587791 -.34894339929
# .53999884734 -.48586407203
# .16203114135 -.34350505279
# eigenvalue -.3412005
# occupation 5 * .2000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2D(DZ) basis=sc DZ
$ehtao
*
2D(DZ) ehtdata (4d20.14)
# SCF energy is -759.7135729955 a.u.
#
1 s eigenvalue=-.16589683256107D+03 nsaos=8
.38314120197369D+00 .68711672857397D+00 .31982212825735D-01-.10643127741797D-01
.39179182614759D-02-.18125096435529D-02 .48564891925240D-03-.24184827544325D-03
2 s eigenvalue=-.19075457745884D+02 nsaos=8
.12186732151124D+00 .34867846826237D+00-.54041120832273D+00-.56032686037017D+00
-.53122104698549D-01 .97428406322990D-02-.23885211560515D-02 .11670467729301D-02
3 s eigenvalue=-.25647622232670D+01 nsaos=8
.43243938572389D-01 .13211549667313D+00-.28502450591426D+00-.46986374625754D+00
.57326614280833D+00 .67146585147558D+00 .26611394915314D-01-.98258290327690D-02
4 s eigenvalue=-.20941844395422D+00 nsaos=8
.10256149699661D-01 .31654240926406D-01-.72092887878543D-01-.12173327967567D+00
.17633282018008D+00 .37487688350889D+00-.64837091034602D+00-.49972665961527D+00
1 p eigenvalue=-.15666732040035D+02 nsaos=5
.93004087620104D-01 .91767941907177D+00 .77144855868585D-01-.30399341258800D-02
.13262140881586D-02
2 p eigenvalue=-.15728195654682D+01 nsaos=5
-.31567923846537D-01-.34198350305010D+00 .26785397292780D+00 .60451985457139D+00
.29011581906601D+00
1 d eigenvalue=-.34140154000383D+00 nsaos=3
.45182895135911D+00 .48586311946988D+00 .34344402760449D+00
$end
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