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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: v,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: v,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:00:06 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:07:05 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR VANADIN
# (fully optimized)
#
###############################################################################
# HF limit : E(4F) = -942.88433 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for V(4F) in symmetry Oh:
# a = 1 b = 2
###############################################################################
#
*
v SV
# v (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -942.7457186340 a.u. (virial theorem = 2.000000001)
# optimized for atomic ground state V(4F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**3;
# H.Horn, Feb. 1992
*
6 s
47160.376060 .14498688908E-02
7081.4110871 .11106435251E-01
1611.1621223 .55005423585E-01
454.72940551 .19060252591
147.71321208 .38435022957
50.699538950 .29095546792
3 s
98.262492669 -.10942337856
11.294293099 .64539490399
4.5853360105 .47117880777
3 s
7.6359689588 -.22454949054
1.2539836689 .72594852764
.53271935387 .45560582748
1 s
.72246239566E-01 1.0000000000
1 s
.27358087448E-01 1.0000000000
5 p
580.55044988 .97315110917E-02
136.52341127 .71531241137E-01
42.983958820 .27197688414
15.282798763 .52618988893
5.6202495154 .34452533498
3 p
2.7485386415 .34040396496
1.0618550073 .57983996120
.40235518645 .23911643083
4 d
27.358434017 .26641927050E-01
7.4540604253 .13995311726
2.4633917847 .35751066639
.82480925277 .48488354148
1 d
.25257904742 .32332844995
*
v SVP
*
-> v SV
-> v P
*
v SVDP
*
-> v SV
-> v DP
*
v P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.111248 1.000000
*
v DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.111248 1.000000
1 p
.036378 1.000000
*
v SV.valence
# v (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -942.3418159028 a.u. (virial theorem = 1.999999995)
# optimized for atomic averaged state V(4 VALENCE)
# H.Horn, Feb. 1992
*
6 s
47181.092506 .14409655082E-02
7084.5167821 .11038324009E-01
1611.8691974 .54669819520E-01
454.93064779 .18945775956
147.78173999 .38214282784
50.720640309 .28950281076
3 s
98.242018330 -.10884261233
11.298631629 .64130442706
4.5936372487 .46911695089
3 s
7.6370921365 -.22416197936
1.2599595619 .72639587786
.53952234898 .44715786904
1 s
.76999435279E-01 1.0000000000
1 s
.29129671431E-01 1.0000000000
5 p
581.67759421 .96527536230E-02
136.79181976 .70976104778E-01
43.071077634 .27007626364
15.315964971 .52340746492
5.6360698329 .34372697805
3 p
2.7531183150 .34092709638
1.0678197262 .57745329683
.40527022582 .23140905244
4 d
24.623952563 .29692055218E-01
6.6360606946 .15147163512
2.1582172310 .36624921954
.69804042924 .47771264286
1 d
.19906540085 .33404546119
*
v DZ
# v (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -942.8517631586 a.u. (virial theorem = 2.000000000)
# optimized for atomic ground state V(4F)
# calculation performed in Oh-symmetry with 3d-occupation t2g**3;
# H.Horn, Feb. 1992
*
6 s
271348.15944 .21967094878E-03
40672.005078 .17038606460E-02
9257.0761385 .88713720876E-02
2622.7328773 .36154324518E-01
858.59480185 .11780890759
314.19418650 .28802536159
2 s
124.47862127 .42757917273
50.469399309 .32144231329
1 s
12.513846911 1.0000000000
1 s
5.3447758082 1.0000000000
1 s
1.5755631295 1.0000000000
1 s
.63069033066 1.0000000000
1 s
.87954441572E-01 1.0000000000
1 s
.34296919737E-01 1.0000000000
3 p
1450.0319327 -.19517397096E-02
343.75049884 -.15922014237E-01
110.82521708 -.75385260252E-01
3 p
41.822464546 -.23665641316
17.088073710 -.43346919871
7.2613218939 -.37433001350
1 p
2.9458145262 1.0000000000
1 p
1.1650209680 1.0000000000
1 p
.43399378389 1.0000000000
3 d
27.360335864 .26644270033E-01
7.4542765527 .13999436471
2.4632270217 .35761186435
1 d
.82499542440 1.0000000000
1 d
.25262970572 1.0000000000
*
v DZP
*
-> v DZ
-> v P
*
v DZDP
*
-> v DZ
-> v DP
*
###############################################################################
# atomic SCF calculation of ---> V(4F) 14s9p5d <---
# SCF energy is -942.8645973567 a.u. (virial theorem = 1.999999999)
# calculation performed in Oh-symmetry with 3d-occupation t2g**2;
# derived from wachters 14s9p5d by reoptimization
# a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis set : uncontracted E(3F)=-942.8619682 a.u. (virial=1.99996496)
# contracted [ 8s5p3d ] E(3F)=-942.8375337
# H.Horn, Feb. 1991
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 257631.70189 .21521508288E-03 .64311577508E-04 .23219298970E-04
# 38617.929399 .16700993855E-02 .49518078612E-03 .17956733380E-03
# 8789.6674038 .86763988146E-02 .26201326004E-02 .94480440180E-03
# 2489.1633132 .35340491177E-01 .10655463068E-01 .38817501330E-02
# 811.77556040 .11490960757 .37175500241E-01 .13465180089E-01
# 292.76941736 .28159950098 .99032637944E-01 .36906794128E-01
# 113.99113573 .42222464961 .20741624822 .78151662617E-01
# 46.509586400 .26452110707 .16161366803 .68688170806E-01
# 13.884611272 .25737985503E-01 -.48116770041 -.26335951128
# 5.7343495106 -.55163949709E-02 -.63161379720 -.50804688791
# 1.5305517004 .18457481704E-02 -.64263634913E-01 .58239541304
# .62782994112 -.89363797078E-03 .13291111815E-01 .65773315429
# .88509516786E-01 .22650328215E-03 -.30417313356E-02 .25918471808E-01
# .34548711905E-01 -.11131349497E-03 .14683233696E-02 -.95546113492E-02
# eigenvalue -201.4987403 -23.8706785 -3.1793795
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .52560169612E-05
# .40754905172E-04
# .21363020917E-03
# .88245552289E-03
# .30424359346E-02
# .84302118748E-02
# .17688638627E-01
# .16154097359E-01
# -.64000058395E-01
# -.12548829011
# .17401171703
# .34860188086
# -.61976076798
# -.52077713373
# eigenvalue -.2293827
# occupation 2.0000000
# 2p 3p
# 1498.3579764 -.18991525983E-02 .66663179142E-03
# 354.92710578 -.15581906947E-01 .54640786803E-02
# 113.94269431 -.74871167842E-01 .27102306320E-01
# 42.539587219 -.23116141216 .86217638660E-01
# 17.157252596 -.42634433042 .17267798129
# 7.2093126932 -.37092346617 .13092678733
# 2.7989955589 -.77005537655E-01 -.28689669186
# 1.1308574679 .39305911757E-02 -.59672246690
# .42544373040 -.16762340226E-02 -.27685062777
# eigenvalue -20.0188512 -2.0157673
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 27.363156834 -.26635587126E-01
# 7.4539869406 -.13998756876
# 2.4629074181 -.35760965975
# .82483700704 -.48486779201
# .25254248622 -.32320464379
# eigenvalue -.5050535
# occupation 5 * 1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
4F(DZ) basis=v DZ
$ehtao
*
4F(DZ) ehtdata (4d20.14)
# SCF energy is -942.8517631586 a.u.
#
1 s eigenvalue=-.20149843763423D+03 nsaos=8
-.38033599909826D+00-.68904989441110D+00-.33293460655073D-01 .11401095898545D-01
-.41329269654881D-02 .18122362667381D-02-.46024577615840D-03 .22656588789893D-03
2 s eigenvalue=-.23867228240440D+02 nsaos=8
.12294512781088D+00 .35533191955967D+00-.54675606628272D+00-.55481832879595D+00
-.53392505631678D-01 .86280244859351D-02-.20561008673534D-02 .99342254790855D-03
3 s eigenvalue=-.31785445885957D+01 nsaos=8
-.44793785228299D-01-.13864735131322D+00 .30302117170825D+00 .47561737287879D+00
-.58826970024582D+00-.66947418320858D+00-.25681226892400D-01 .94719829687174D-02
4 s eigenvalue=-.22932792514940D+00 nsaos=8
-.10158439277288D-01-.31775812800976D-01 .73469989647704D-01 .11801951930143D+00
-.17438860385572D+00-.35230531582969D+00 .62590333469033D+00 .51431879774662D+00
1 p eigenvalue=-.20019592751106D+02 nsaos=5
-.90091759686170D-01-.91565534136533D+00 .80699062535080D-01-.18254982805177D-02
.12529094300964D-02
2 p eigenvalue=-.20157586107128D+01 nsaos=5
.31782480364292D-01 .35559463270932D+00 .27159182290504D+00 .60582323113717D+00
.28934624277595D+00
1 d eigenvalue=-.50522452423977D+00 nsaos=3
-.46297519656216D+00-.48484338277615D+00-.32318345590583D+00
$end
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