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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: as,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: as,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:07:01 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:00:31 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR ARSENIC
# (fully optimized)
#
###############################################################################
# HF limit : E(4S) = -2234.2386 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for As(4S) in symmetry I:
# a = 1 b = 2
###############################################################################
#
*
as SV
# as (14s10p5d) / [5s4p2d] {63311/5311/41}
# optimized for atomic ground state As(4S)
# SCF energy is -2233.9080800483 a.u. (virial theorem = 2.000000005)
# H.Horn, Feb. 1992
*
6 s
100146.52554 .14258349617E-02
15036.861711 .10930176963E-01
3421.2902833 .54294174610E-01
966.16965717 .18976078153
314.87394026 .38775195453
108.70823790 .30402812040
3 s
209.54238950 -.11162094204
25.038221139 .64697607762
10.390964343 .44223608673
3 s
18.555090093 -.22994190569
3.1281217449 .73319107613
1.3884885073 .45533653943
1 s
.24714362141 1.0000000000
1 s
.91429428670E-01 1.0000000000
5 p
1355.6443507 .89182507898E-02
319.99929270 .67454750717E-01
101.67734092 .26759772110
36.886323845 .53776844520
13.861115909 .35992570244
3 p
7.4260666912 .34036849637
3.0316247187 .57030149334
1.2783078340 .26606170238
1 p
.37568503356 1.0000000000
1 p
.11394805454 1.0000000000
4 d
84.445514539 .24518402724E-01
24.190416102 .14107454677
8.4045015119 .36875228915
2.9808970748 .48409561362
1 d
.97909243359 .28250268781
*
as SVP
*
-> as SV
-> as P
*
as DZ
# as (14s11p5d) / [8s6p2d] {62111111/331211/41}
# optimized for atomic ground state As(4S)
# SCF energy is -2234.1300405905 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Feb. 92
*
6 s
573690.51140 -.21423470465E-03
85988.183455 -.16618749677E-02
19571.474270 -.86561820675E-02
5546.0309804 -.35314044368E-01
1817.8361947 -.11523139395
668.63675492 -.28192647128
2 s
267.38795948 -.39133530320
109.41335253 -.31052652260
1 s
27.737766818 1.0000000000
1 s
12.238528675 1.0000000000
1 s
4.1265920360 1.0000000000
1 s
1.6835020306 1.0000000000
1 s
.29954009858 1.0000000000
1 s
.11318866642 1.0000000000
3 p
3425.0975358 -.14737377532E-02
813.08797098 -.12201465931E-01
264.28414769 -.58857336717E-01
3 p
101.51263702 -.20573148845
42.722350677 -.39286343807
18.845113977 -.36196397606
1 p
8.2254455309 1.0000000000
2 p
3.4766363492 -.59644553415
1.4285918301 -.35023592364
1 p
.37149795090 1.0000000000
1 p
.11244760708 1.0000000000
4 d
84.442621644 .24520468921E-01
24.188051726 .14110224322
8.4037833603 .36874385234
2.9811949434 .48410290060
1 d
.97923123794 1.0000000000
*
as DZP
*
-> as DZ
-> as P
*
as P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.293 1.000
*
as (14s11p5d)[8s6p2d]
# as (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state As(4S)
# SCF energy is -2234.1132559698 a.u. (virial theorem = 2.000000001)
# H.Horn, Feb. 1992
*
6 s
573665.36948 -.21161180366E-03
85984.415412 -.16415284188E-02
19570.615395 -.85501994556E-02
5545.7875365 -.34881617787E-01
1817.7603545 -.11381904309
668.61554392 -.27846287830
2 s
267.38404881 -.38662245257
109.41321028 -.30678730065
1 s
27.738300967 1.0000000000
1 s
12.239164140 1.0000000000
1 s
4.1279549554 1.0000000000
1 s
1.6837898301 1.0000000000
1 s
.29894982723 1.0000000000
1 s
.11294012933 1.0000000000
6 p
3683.5835839 .15194409170E-02
873.05780110 .12716574124E-01
281.50202618 .63552505746E-01
105.95191594 .20847201590
43.445272562 .41581797524
18.648188069 .38415812946
1 p
7.7122248812 1.0000000000
1 p
3.2378573945 1.0000000000
1 p
1.3416681735 1.0000000000
1 p
.34028303512 1.0000000000
1 p
.10584163200 1.0000000000
4 d
84.451927051 .24517986731E-01
24.192205919 .14108757674
8.4049910474 .36876984264
2.9815414829 .48408531923
1 d
.97937766602 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> As(4S) 14s11p5d <---
# SCF energy is -2234.1606745128 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 559919.75968 .20226680951E-03 -.63316820156E-04 .24623805159E-04
# 83926.435621 .15698994579E-02 -.48799983838E-03 .19056506246E-03
# 19101.914019 .81618515800E-02 -.25807197395E-02 .10025904824E-02
# 5409.4064252 .33328539778E-01 -.10536566225E-01 .41338384617E-02
# 1764.1911176 .10915583677 -.36926034542E-01 .14423437316E-01
# 636.54399236 .27188046516 -.10023180375 .40294518567E-01
# 248.10419398 .42087178163 -.21429806458 .87568283817E-01
# 101.58099633 .27924198423 -.18106626591 .83523288195E-01
# 31.475909987 .30031429246E-01 .47253261871 -.29328665571
# 13.437385618 -.68806100756E-02 .63862807277 -.54705839410
# 4.0086974476 .24240359262E-02 .75812150302E-01 .54387025664
# 1.6849317111 -.11490770990E-02 -.13528116257E-01 .71436158813
# .30001855267 .30955551813E-03 .31971145019E-02 .35344391347E-01
# .11358700567 -.13770400648E-03 -.14056216218E-02 -.10289248223E-01
# eigenvalue -432.5779002 -56.2999996 -8.0195796
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .67672457145E-05
# .52433555622E-04
# .27542140176E-03
# .11385105532E-02
# .39638889892E-02
# .11141823934E-01
# .24199485449E-01
# .23635461074E-01
# -.86629586111E-01
# -.16858578857
# .20914118943
# .45009256240
# -.66039837454
# -.52841423378
# eigenvalue -.6820825
# occupation 2.0000000
# 2p 3p 4p
# 3887.2779120 -.14091489711E-02 .55163692341E-03 -.12353025549E-03
# 921.38746794 -.11824248481E-01 .46536267233E-02 -.10236990144E-02
# 297.23687794 -.59318376011E-01 .23913666092E-01 -.53795884729E-02
# 111.98503061 -.19650264698 .82558545696E-01 -.18243440677E-01
# 46.036651521 -.39979618505 .18068169175 -.41598305246E-01
# 19.874514020 -.40047929730 .17249174000 -.36301597299E-01
# 8.3860704769 -.11642148970 -.20867208076 .52357774291E-01
# 3.5587045967 -.69123732532E-03 -.58236510149 .17916747530
# 1.4472701026 -.21634064558E-02 -.35374187864 .74045911853E-01
# .34777798750 .41503324359E-03 -.20643116939E-01 -.53581167519
# .10769857707 -.14525564545E-03 .36380126218E-02 -.58880824041
# eigenvalue -50.1448668 -5.8715542 -.3661269
# occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.0000000
# 3d
# 84.424282461 .24528819112E-01
# 24.181572276 .14113430144
# 8.4017590184 .36875894777
# 2.9804912063 .48406290604
# .97899916568 .28244202297
# eigenvalue -2.0988900
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
4S(DZ) basis=as DZ
$ehtao
*
4S(DZ) ehtdata (4d20.14)
# SCF energy is -2234.1300405905 a.u.
#
1 s eigenvalue=-.43257598995361D+03 nsaos=8
.37097259259619D+00 .69519899748168D+00-.38319544999992D-01 .14744671752422D-01
-.57966899602413D-02 .24433322336262D-02-.65855058841613D-03 .29277254763863D-03
2 s eigenvalue=-.56291604153201D+02 nsaos=8
.12573934071742D+00 .37590516622013D+00 .56182001135715D+00 .53939002174325D+00
.59131261949053D-01-.70409748027459D-02 .17934643093880D-02-.79229560439829D-03
3 s eigenvalue=-.80173521238562D+01 nsaos=8
.49383088553620D-01 .15918484852738D+00 .35479793026251D+00 .49750635115110D+00
-.56379128242509D+00-.71996293249417D+00-.34460690031921D-01 .99354441496713D-02
4 s eigenvalue=-.68144923597635D+00 nsaos=8
-.13588847232983D-01-.44302726211976D-01-.10497826277366D+00-.15470817139329D+00
.21490988393044D+00 .45301058990655D+00-.66316571072753D+00-.52612763122354D+00
1 p eigenvalue=-.50145406172146D+02 nsaos=6
.81038875281133D-01 .89931206716062D+00-.10467637950695D+00 .35591121242013D-02
.19864013100485D-03-.61113582485636D-04
2 p eigenvalue=-.58713989315709D+01 nsaos=6
.31962872966371D-01 .39507275647178D+00 .22863245083819D+00-.87423582981120D+00
.20760039742949D-01-.31080395649199D-02
3 p eigenvalue=-.36566953118867D+00 nsaos=6
.70606190437654D-02 .88495083298784D-01 .64343913105558D-01-.24418588462367D+00
-.51271963170297D+00-.62263946805601D+00
1 d eigenvalue=-.20990510281660D+01 nsaos=2
.84670092121690D+00 .28243353451208D+00
$end
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