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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: be,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: be,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:12:31 chris
# basissets DZDP, TZDP added
#
# Revision 1.2 1992/08/12 13:47:34 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:00:36 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR BERYLLIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -14.573023 a.u. (C. Froese Fischer, 1977)
# E(3P) = -14.51150 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Be(3P) in symmetry C3v:
# a = 1 b = 2
###############################################################################
#
*
be SV
# be (7s) / [3s] {511}
# SCF energy is -14.5537268707 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
515.18616125 .55615307983E-02
77.511037595 .41190068062E-01
17.552481693 .17913378108
4.8028940596 .44736716455
1.4516214316 .42009581920
1 s
.13281633620 1.0000000000
1 s
.45837372213E-01 1.0000000000
*
be SVP
*
-> be SV
-> be P
*
be DZ
# be (8s) / [4s] {5111}
# SCF energy is -14.5703354622 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
1429.9977041 .18225301440E-02
214.72706466 .13929388301E-01
48.839314750 .68290461508E-01
13.697512092 .23188729242
4.2820865621 .49993168126
1 s
1.3937553677 1.0000000000
1 s
.19043990241 1.0000000000
1 s
.61813404832E-01 1.0000000000
*
be DZP
*
-> be DZ
-> be P
*
be DZDP
*
-> be DZP
*
be TZ
# be (10s) / [6s] {511111}
# SCF energy is -14.5726557698 a.u. (virial theorem = 1.999999998)
# A. Schaefer, Feb. 92
*
5 s
6526.1477796 .43731739709E-03
978.35496417 .33882071951E-02
222.65865756 .17563085078E-01
63.013028281 .70580481326E-01
20.468720182 .22263836234
1 s
7.2692487387 1.0000000000
1 s
2.7393701115 1.0000000000
1 s
1.0615791118 1.0000000000
1 s
.18158440185 1.0000000000
1 s
.58826820039E-01 1.0000000000
*
be TZP
*
-> be TZ
-> be P
*
be TZDP
*
-> be TZP
*
be P
# same as 2P set because of the great importance of
# p functions for bonding in molecules
*
-> be DP
*
be DP
# p set taken from SV.3P basis
*
3 p
3.6316917145 -.29033998305E-01
.71695694366 -.16877854032
.19541932860 -.51403419628
1 p
.60515465890E-01 1.0000000000
*
be SV.3P
# be (7s4p) / [3s2p] {511/31}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is -14.4973873188 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
510.90564532 .56357816414E-02
76.868093996 .41711786627E-01
17.405726775 .18095638922
4.7612527958 .44824150929
1.4319963980 .41233258803
1 s
.13644558854 1.0000000000
1 s
.51591674502E-01 1.0000000000
3 p
3.6316917145 -.29033998305E-01
.71695694366 -.16877854032
.19541932860 -.51403419628
1 p
.60515465890E-01 1.0000000000
*
be DZ.3P
# be (8s4p) / [4s2p] {5111/31}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is -14.5088073553 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Feb. 92
*
5 s
1371.4579386 .18456606946E-02
205.95133998 .14094309374E-01
46.845293865 .68853170397E-01
13.142248304 .23115507241
4.1212314109 .48335252602
1 s
1.3548745790 1.0000000000
1 s
.20195321210 1.0000000000
1 s
.71020514095E-01 1.0000000000
3 p
3.6329803342 -.29095757000E-01
.71341405760 -.16917624251
.19608927707 -.51317013882
1 p
.60539942361E-01 1.0000000000
*
be TZ.3P
# be (10s6p) / [6s3p] {511111/411}
# optimized for 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is -14.5112355829 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Feb. 92
*
5 s
6501.5496299 .53599265963E-03
974.66278393 .41526281934E-02
221.81921950 .21522906503E-01
62.778162410 .86455067684E-01
20.394994369 .27244234962
1 s
7.2397167386 1.0000000000
1 s
2.7185912017 1.0000000000
1 s
1.0450776699 1.0000000000
1 s
.18702658389 1.0000000000
1 s
.65722806133E-01 1.0000000000
4 p
14.018558828 -.67974011741E-02
3.1647356439 -.42491136104E-01
.90157670087 -.17210557921
.30279153007 -.51791035465
1 p
.11279491554 1.0000000000
1 p
.42973443575E-01 1.0000000000
*
be (9s)[5s]
# be (9s) / [5s] {51111}
# SCF energy is -14.5723034013 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Feb. 92
*
5 s
3019.4111414 .67110122120E-03
452.95794780 .51765766668E-02
103.08461500 .26347285310E-01
29.130138471 .99701238264E-01
9.3758511099 .27187814167
1 s
3.2509273406 1.0000000000
1 s
1.1697547954 1.0000000000
1 s
.17999772708 1.0000000000
1 s
.58679856180E-01 1.0000000000
*
be (9s5p)[5s3p].3P
# be (9s5p) / [5s3p] {51111/311}
# 3P state, i.e. 1s(2)2s(1)2p(1)
# SCF energy is -14.5107919159 a.u. (virial theorem = 2.000000002)
# A. Schaefer, Feb. 92
*
5 s
2975.7465675 .67335520272E-03
446.41481638 .51931948633E-02
101.59407529 .26416830877E-01
28.706114933 .99791271596E-01
9.2361473906 .27088780114
1 s
3.2018432939 1.0000000000
1 s
1.1502651809 1.0000000000
1 s
.18500902309 1.0000000000
1 s
.65570882911E-01 1.0000000000
3 p
7.4478737864 -.13326327231E-01
1.5789694089 -.78056872803E-01
.43596981439 -.30765889159
1 p
.14434377731 1.0000000000
1 p
.50186317643E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Be(1S) 8s <---
# SCF energy is -14.5712358156 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 8s E(1S)=-14.571161
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1281.3968 .19115129E-02 .35001336E-03
# 192.45201 .14581108E-01 .26510443E-02
# 43.777466 .70744992E-01 .13369314E-01
# 12.280531 .23342334 .45512955E-01
# 3.8604640 .46645068 .11455524
# 1.2886023 .35816794 .15314631
# .18032001 .17737151E-01 -.52650089
# .59086109E-01 -.57261911E-02 -.58113424
# eigenvalue -4.7316592 -.3090151
# occupation 2.0000000 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Be(2s^(1.25)/2p^(.75)) 8s4p <---
# SCF energy is -14.3931950772 a.u. (virial theorem = 2.000000001)
# a = 4/7 b = 4/7
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1276.9478 .19189636E-02 .36814593E-03
# 191.78189 .14632863E-01 .28068219E-02
# 43.622048 .71036752E-01 .14015120E-01
# 12.235723 .23412254 .48414845E-01
# 3.8460997 .46656680 .11846005
# 1.2809631 .35590534 .16498527
# .19619917 .20223337E-01 -.49759489
# .67298198E-01 -.52860166E-02 -.61173409
# eigenvalue -4.7863203 -.3562106
# occupation 2.0000000 .5000000
# 2p
# 3.4158342 .31873206E-01
# .67863754 .18099370
# .18235764 .50299575
# .53438772E-01 .49107447
# eigenvalue -.2071824
# occupation 3 * .5000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=be DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -14.5703354622 a.u.
#
1 s eigenvalue=-.47326671864802D+01 nsaos=4
.67400983898210D+00 .39728804393584D+00 .24765005598046D-01-.82464518612830D-02
2 s eigenvalue=-.30867599448989D+00 nsaos=4
-.13966864193097D+00-.17924948692448D+00 .48764101015747D+00 .62155408530967D+00
$end
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