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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: fe,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: fe,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:02:52 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:06:18 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR IRON
# (fully optimized)
#
###############################################################################
# HF limit : E(5D) = -1262.4437 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Fe(5D) in symmetry I:
# a = 35/36 b = 25/18
###############################################################################
#
*
fe SV
# fe (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1262.2517936909 a.u. (virial theorem = 2.000000007)
# optimized for atomic ground state Fe(5D)
# derived from huzinaga fe 14s8p5d 5333/53/5 by replacing
# the last '3s'-contraction by '1s1s' taken from 11s6p3d 4322/42/3
# and full optimization; '5d' now contracted to 41
# Ref. : s.huzinaga, physical science data 16, elsevier 1984
# H.Horn, Jan. 1992
*
6 s
60923.640643 .14302254466E-02
9147.8893982 .10958790038E-01
2081.3505927 .54332554248E-01
587.55977067 .18884995009
191.09043990 .38253069946
65.732730112 .29308335984
3 s
127.25891928 -.10964564925
14.830913010 .64387631332
6.0653307408 .45472347323
3 s
10.449943710 -.22539639952
1.7245228003 .72164398156
.71772177325 .44985492922
1 s
.91449828308E-01 1.0000000000
1 s
.33706691021E-01 1.0000000000
5 p
773.43750995 .94325735144E-02
182.15149714 .70029620575E-01
57.547272758 .26993651996
20.614988935 .52700011047
7.6348557890 .34284148028
3 p
3.8719327990 .33974402988
1.4924724132 .56842594005
.56061284958 .23649365839
4 d
38.968133419 .27879664382E-01
10.800067078 .14858319982
3.6136457999 .36905479496
1.2129967888 .47745100883
1 d
.36524393170 .31418142304
*
fe SVP
*
-> fe SV
-> fe P
*
fe SVDP
*
-> fe SV
-> fe DP
*
fe DZ
# fe (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1262.3875745795 a.u. (virial theorem = 1.999999992)
# optimized for atomic ground state Fe(5D)
# H.Horn, Feb. 1992
*
6 s
350644.12607 .21930425610E-03
52557.104477 .17010935336E-02
11962.157603 .88585173662E-02
3389.2987902 .36119369310E-01
1109.9409814 .11780528034
406.75892124 .28846626172
2 s
161.55419196 .38162019329
65.675211180 .29212575148
1 s
16.425713224 1.0000000000
1 s
7.0930281780 1.0000000000
1 s
2.1594285091 1.0000000000
1 s
.84771349067 1.0000000000
1 s
.11079496206 1.0000000000
1 s
.41316804349E-01 1.0000000000
3 p
1953.6045319 .19381610539E-02
463.29314066 .15916196664E-01
149.67493331 .76149150478E-01
3 p
56.707112031 .23624430461
23.341028866 .43978884628
10.011393164 .38362585555
1 p
4.1564019580 1.0000000000
1 p
1.6369582567 1.0000000000
1 p
.60376297473 1.0000000000
3 d
38.966442392 .2788406771E-01
10.798970877 .1486313493
3.6129748398 .3691295870
1 d
1.2130285825 1.0000000000
1 d
.36523978460 1.0000000000
*
fe DZP
*
-> fe DZ
-> fe P
*
fe DZDP
*
-> fe DZ
-> fe DP
*
fe P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.134915 1.000000
*
fe DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.134915 1.000000
1 p
.041843 1.000000
*
###############################################################################
# atomic SCF calculation of ---> Fe(5D) 14s9p5d <---
# SCF energy is -1262.4047730321 a.u. (virial theorem = 2.000000000)
# derived from wachters 14s9p5d / 8s5p3d by decontraction and reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# default basis E(6S) = -1262.4005729563 a.u. (virial theorem = 1.999962704)
# default contraction 14s9p5d / 8s5p3d (62111111/33111/311) :
# E(6S) = -1262.3516492870 a.u.
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 333927.30721 .21188153661E-03 .64493585441E-04 .23846413018E-04
# 50053.832621 .16443261337E-02 .49668177470E-03 .18455197760E-03
# 11392.534902 .85441243535E-02 .26280294158E-02 .97029673032E-03
# 3226.2835822 .34826792781E-01 .10698490305E-01 .39950084246E-02
# 1052.2180413 .11346330488 .37388052094E-01 .13866055818E-01
# 379.59335033 .27924192416 .10012236430 .38298644357E-01
# 147.90750310 .42185571527 .21090158952 .81475596821E-01
# 60.475051798 .26807750004 .16714160204 .73452418986E-01
# 18.308505362 .26721178315E-01 -.48397268125 -.27887884570
# 7.6513428182 -.57942223646E-02 -.63087141974 -.51425696368
# 2.1023458723 .18735777195E-02 -.64753719685E-01 .59720599761
# .84480866885 -.85785573300E-03 .12053377790E-01 .65391027641
# .11139382281 .20406472738E-03 -.26334576443E-02 .24610720621E-01
# .41572754707E-01 -.99065427382E-04 .12567917097E-02 -.90936987510E-02
# eigenvalue -261.3667440 -31.9280372 -4.1615495
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .50716421545E-05
# .39353820837E-04
# .20613218384E-03
# .85330021445E-03
# .29437688116E-02
# .82199359769E-02
# .17332601661E-01
# .16233223945E-01
# -.63808449609E-01
# -.11929469094
# .16810751309
# .32130283355
# -.59551097941
# -.53585869605
# eigenvalue -.2558825
# occupation 2.0000000
# 2p 3p
# 1994.5301393 .18406686713E-02 -.67047283710E-03
# 472.57305517 .15189599770E-01 -.55258912791E-02
# 151.94122566 .73643895113E-01 -.27697537624E-01
# 56.885969784 .23006302183 -.89308862002E-01
# 23.078214273 .42741321443 -.18103154679
# 9.7768057074 .36928470493 -.13067483600
# 3.8378607148 .76784999540E-01 .30276605258
# 1.5532338790 -.31806018395E-02 .59267705942
# .58201576464 .16869477146E-02 .26793648558
# eigenvalue -27.4067383 -2.7349907
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 38.970776601 .27876440564E-01
# 10.798876384 .14862797793
# 3.6126128640 .36914836257
# 1.2128002221 .47747048847
# .36510303158 .31402853647
# eigenvalue -.6376746
# occupation 5 * 1.2000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
5D(DZ) basis=fe DZ
$ehtao
*
5D(DZ) ehtdata (4d20.14)
# SCF energy is -1262.3875745796 a.u.
#
1 s eigenvalue=-.26136607277522D+03 nsaos=8
.37675429215594D+00 .69160788870802D+00 .34719300139897D-01-.12168204715208D-01
.43265063781286D-02-.17898934037892D-02 .42598160441673D-03-.20702276814502D-03
2 s eigenvalue=-.31923241649121D+02 nsaos=8
-.12409422104705D+00-.36333541153791D+00 .55517885082882D+00 .54835099889883D+00
.53176961596776D-01-.75171950895808D-02 .17329599873318D-02-.82709833412447D-03
3 s eigenvalue=-.41603189279520D+01 nsaos=8
.46326619970748D-01 .14572988087433D+00-.32362794722921D+00-.47674149557527D+00
.60620244544581D+00 .66361383412192D+00 .24341077877649D-01-.89960192038609D-02
4 s eigenvalue=-.25579970324891D+00 nsaos=8
-.98698962238456D-02-.31386263826189D-01 .73871636811371D-01 .11110020526967D+00
-.16934851586589D+00-.32423630378060D+00 .60033907373152D+00 .53085182809297D+00
1 p eigenvalue=-.27407488016598D+02 nsaos=5
.86876741441255D-01 .91320660784033D+00 .84806018800604D-01-.36886568044244D-03
.11806620479320D-02
2 p eigenvalue=-.27348524224893D+01 nsaos=5
.31805745202504D-01 .36901276009634D+00-.27422655220620D+00-.60723237861489D+00
-.29023658492402D+00
1 d eigenvalue=-.63779115886163D+00 nsaos=3
-.48222595900870D+00-.47743042439922D+00-.31404688662506D+00
$end
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