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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: co,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: co,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:03:35 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:06:08 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR COBALT
# (fully optimized)
#
###############################################################################
# HF limit : E(4F) = -1381.4146 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Co(4F) in symmetry Oh:
# a = 1 b = 2
###############################################################################
#
*
co SV
# co (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1381.2013463555 a.u. (virial theorem = 2.000000008)
# optimized for atomic ground state Co(4F)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# H.Horn, Feb. 1992
*
6 s
65902.208257 .14284614936E-02
9895.3896027 .10946072783E-01
2251.4305789 .54285953890E-01
635.61097084 .18885179079
206.78820681 .38301634994
71.179242971 .29443551266
3 s
137.77268040 -.10990221736
16.118079243 .64455537395
6.6030327710 .45116787924
3 s
11.479915788 -.22593846910
1.8956426324 .72231409008
.78466232067 .44903812296
1 s
.98425774432E-01 1.0000000000
1 s
.35945741932E-01 1.0000000000
5 p
843.64358575 .93866097254E-02
198.76386994 .69880208716E-01
62.854963098 .27037070345
22.562842280 .52904786880
8.3713209127 .34357029579
3 p
4.2858719800 .34027999036
1.6508041817 .56693392384
.61834231096 .23617979783
4 d
42.927867612 .28487788365E-01
11.942533053 .15206951283
4.0046495664 .37310913999
1.3413193804 .47549837676
1 d
.40015009743 .31346831424
*
co SVP
*
-> co SV
-> co P
*
co SVDP
*
-> co SV
-> co DP
*
co DZ
# co (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1381.3478575032 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state Co(4F)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# H.Horn, Feb. 1992
*
6 s
379411.77461 -.21547910180E-03
56868.934396 -.16714437766E-02
12943.608462 -.87044472982E-02
3667.4532601 -.35496174518E-01
1201.1404591 -.11581023244
440.33919478 -.28374608041
2 s
175.00035297 -.38404172517
71.190981549 -.29545416341
1 s
17.849007924 1.0000000000
1 s
7.7276070252 1.0000000000
1 s
2.3708060829 1.0000000000
1 s
.92628271613 1.0000000000
1 s
.11908620529 1.0000000000
1 s
.43782392241E-01 1.0000000000
3 p
2137.6007768 -.19057939757E-02
506.97292174 -.15678387875E-01
163.87524881 -.75229629993E-01
3 p
62.151898991 -.23369231380
25.632331435 -.43693103212
11.020739027 -.38210863080
1 p
4.6024341479 1.0000000000
1 p
1.8102832176 1.0000000000
1 p
.66569223705 1.0000000000
3 d
42.924372777 .29754871320E-01
11.940809601 .15885714484
4.0037210467 .38970617758
1 d
1.3412566852 .49652610549
1 d
.40011241880 .32719932754
*
co DZP
*
-> co DZ
-> co P
*
co DZDP
*
-> co DZ
-> co DP
*
co P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.141308 1.000000
*
co DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.141308 1.000000
1 p
.043402 1.000000
*
###############################################################################
# atomic SCF calculation of ---> Co(4F) 14s9p5d <---
# SCF energy is -1381.3666456175 a.u. (virial theorem = 2.000000000)
# calculation performed in Oh-symmetry with 3d-occupation eg**4 t2g**3;
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(4F) = -1381.36361079 a.u. (virial theorem =2.00003013)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 361444.04193 -.21103311797E-03 -.64563001362E-04 -.24015639146E-04
# 54178.297737 -.16377686142E-02 -.49723995606E-03 -.18589338784E-03
# 12331.285677 -.85104577509E-02 -.26309966434E-02 -.97718815164E-03
# 3492.1367820 -.34696156651E-01 -.10713371058E-01 -.40254922403E-02
# 1138.9412001 -.11309570711 -.37457654289E-01 -.13975074351E-01
# 410.91540198 -.27864389309 -.10044713786 -.38676063901E-01
# 160.15070128 -.42174555338 -.21191047377 -.82391016849E-01
# 65.525208594 -.26897396756 -.16859929009 -.74720091999E-01
# 19.914949758 -.26971080754E-01 .48501593530 .28325874571
# 8.3471642580 .58619993559E-02 .63050935269 .51543102126
# 2.3098997837 -.18799687383E-02 .64839459493E-01 -.60117515136
# .92345836523 .84836644608E-03 -.11747477403E-01 -.65266271726
# .11970708141 -.19819774874E-03 .25329372999E-02 -.24307350059E-01
# .44043371328E-01 .95736835198E-04 -.12029206009E-02 .89651113828E-02
# eigenvalue -283.0575937 -34.8591867 -4.5145241
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.50211203156E-05
# -.38967092547E-04
# -.20408345350E-03
# -.84520604800E-03
# -.29168081542E-02
# -.81598747559E-02
# -.17233724243E-01
# -.16230376338E-01
# .63730899839E-01
# .11755763251
# -.16659211845
# -.31398692085
# .58794434536
# .54133320616
# eigenvalue -.2646194
# occupation 2.0000000
# 2p 3p
# 2173.9264943 -.18269519766E-02 -.67187337415E-03
# 515.10902465 -.15099501590E-01 -.55456019505E-02
# 165.68415022 -.73382196511E-01 -.27874175514E-01
# 62.078601157 -.22993960722 -.90197132687E-01
# 25.225027644 -.42781052321 -.18332652113
# 10.709087107 -.36862160800 -.13029275948
# 4.2151364027 -.76608581932E-01 .30727803997
# 1.7064342780 .29848043733E-02 .59159253371
# .63855093048 -.16912867391E-02 .26520346571
# eigenvalue -30.1116132 -2.9972986
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 42.929075555 .29185256338E-01
# 11.940788503 .15585356444
# 4.0033514478 .38236853545
# 1.3410089929 .48719107036
# .39996080206 .32099533431
# eigenvalue -.6255397 / -.7515618
# occupation 4 * 2.0000000 3 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
VALENCE(DZ) basis=co DZ
$ehtao
*
VALENCE(DZ) ehtdata (4d20.14)
# SCF energy is -1381.2410974930 a.u.
#
1 s eigenvalue=-.28307236020005D+03 nsaos=8
.37570582249523D+00 .69236545476785D+00-.35110260838677D-01 .12371634084131D-01
-.43792113572645D-02 .17853820889108D-02-.41713232793986D-03 .20167703441074D-03
2 s eigenvalue=-.34870580572438D+02 nsaos=8
-.12439245832017D+00-.36560045376859D+00-.55758765692771D+00-.54662890720729D+00
-.53036508866427D-01 .72445045606935D-02-.16543558073316D-02 .78546716500216D-03
3 s eigenvalue=-.45238526025025D+01 nsaos=8
.46750830242699D-01 .14775196414145D+00 .32953975276641D+00 .47698283999830D+00
-.61266266140158D+00-.66061098275811D+00-.23733117498810D-01 .87380306385697D-02
4 s eigenvalue=-.26527761764716D+00 nsaos=8
-.98191682676747D-02-.31369684720434D-01-.74142239023131D-01-.10981132451963D+00
.16980691275294D+00 .31637025023443D+00-.59775860986876D+00-.53166700942507D+00
1 p eigenvalue=-.30128927239222D+02 nsaos=5
-.86024060843372D-01-.91253062663801D+00 .85913868103401D-01 .10328691301530D-04
.11687828049864D-02
2 p eigenvalue=-.30070645013762D+01 nsaos=5
-.31821575768004D-01-.37285822415545D+00-.27541072782741D+00-.60838067700352D+00
-.28921235129679D+00
1 d eigenvalue=-.64055221022396D+00 nsaos=3
.48723933773715D+00 .47235932735001D+00 .31761060775776D+00
$end
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