|
karlsruhe
|
|
DOK.ps,
GENBAS,
GENBAS.html,
K2Cl,
README,
README.html,
TZV,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
h,
h.html,
he,
he.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
methane,
methane.html,
mg,
mg.html,
mn,
mn.html,
mop6,
n,
n.html,
na,
na.html,
ne,
ne.html,
neopentane,
neopentane.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
scf-ecp.data,
scf-svp.data,
se,
se.html,
si,
si.html,
ti,
ti.html,
turpac,
typescript,
v,
v.html,
xe,
xe.html,
zn,
zn.html,
zr,
zr.html
|
|
|
# RCS #####################################################################
# $Id: zn,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: zn,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:05:27 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:07:09 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR ZINC
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -1777.8481 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
zn SV
# zn (13s8p5d) / [5s2p2d] {53311/53/41}
# SCF energy is -1777.5602821596 a.u. (virial theorem = 1.999999996)
# optimized for atomic ground state Zn(1S)
# H.Horn, Jan. 1992
*
6 s
82000.711629 .14210764000E-02
12312.471777 .10891499487E-01
2801.3944193 .54057188059E-01
790.99424302 .18847463904
257.56551079 .38346549346
88.814933400 .29723794197
3 s
171.86353716 -.11051849523
20.302534785 .64607716984
8.3464123068 .44220117322
3 s
14.847536940 -.22705309278
2.4495029507 .72433217935
.99845821824 .44836495592
1 s
.11891307937 1.0000000000
1 s
.42297428760E-01 1.0000000000
5 p
1071.5185372 .92767797235E-02
252.69712152 .69541149434E-01
80.100829126 .27156772564
28.903393172 .53401355573
10.768899879 .34501323446
3 p
5.6446212530 .34129600164
2.1678291347 .56390521973
.80540898341 .23676109735
4 d
56.088939191 .29588869140E-01
15.751908917 .158725714045
5.3115812367 .379762291591
1.7737904917 .468989591719
1 d
.51975583665 .309071490776
*
zn SVP
*
-> zn SV
-> zn P
*
zn SVDP
*
-> zn SV
-> zn DP
*
zn DZ
# zn (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1777.7414723727 a.u. (virial theorem = 1.999999999)
# H.Horn, Feb. 1992
*
6 s
472745.94164 -.21700994032E-03
70858.099484 -.16833756616E-02
16127.639733 -.87677495791E-02
4569.7614320 -.35768760798E-01
1496.9765379 -.11680698543
549.25646888 -.28670653074
2 s
218.59011012 -.42684317028
89.068823328 -.33251989916
1 s
22.475751693 1.0000000000
1 s
9.7836990852 1.0000000000
1 s
3.0476097903 1.0000000000
1 s
1.1751310173 1.0000000000
1 s
.14336738100 1.0000000000
1 s
.50761504256E-01 1.0000000000
3 p
2738.9909849 -.18709110259E-02
649.72995198 -.15461531483E-01
210.29129074 -.74752628792E-01
3 p
79.954360369 -.23286955460
33.131290448 -.44019359575
14.326395837 -.38736391445
1 p
6.0658646628 1.0000000000
1 p
2.3753719617 1.0000000000
1 p
.86596317258 1.0000000000
3 d
56.079664803 .29598233794E-01
15.748259098 .15879184876
5.3098927689 .37984178082
1 d
1.7734652510 1.0000000000
1 d
.51963233927 1.0000000000
*
zn DZP
*
-> zn DZ
-> zn P
*
zn DZDP
*
-> zn DZ
-> zn DP
*
zn P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.162455 1.000000
*
zn DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.162455 1.000000
1 p
.047769 1.000000
*
###############################################################################
# atomic SCF calculation of ---> Zn(1S) 14s9p5d <---
# SCF energy is -1777.7654203273 a.u. (virial theorem = 1.999999997)
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(1S) = -1777.759417569 a.u. (virial theorem = 1.999968272)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 449997.64409 -.20916631866E-03 -.64823510880E-04 -.24429482952E-04
# 67451.577617 -.16233479804E-02 -.49929169230E-03 -.18917235392E-03
# 15352.360666 -.84364085961E-02 -.26419828201E-02 -.99405106994E-03
# 4347.7122017 -.34409575187E-01 -.10764408608E-01 -.41000641773E-02
# 1418.0498860 -.11229292579 -.37681573400E-01 -.14242714001E-01
# 511.74347805 -.27735288562 -.10137210284 -.39603253572E-01
# 199.58975749 -.42146374455 -.21463689942 -.84640002356E-01
# 81.824118381 -.27088946180 -.17197764225 -.77697428974E-01
# 25.117762070 -.27502172080E-01 .48870631478 .29466222371
# 10.597427969 .59928537308E-02 .62896883383 .51610970861
# 2.9765049948 -.18792786521E-02 .64684360015E-01 -.61195259553
# 1.1727866385 .81616422552E-03 -.10956442351E-01 -.64803189129
# .14405538176 -.18135585865E-03 .22759724555E-02 -.23280617197E-01
# .51038664780E-01 .86630265793E-04 -.10695522768E-02 .85911282910E-02
# eigenvalue -353.2923720 -44.3467866 -5.6215957
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .48455345412E-05
# .37617813131E-04
# .19695589701E-03
# .81663671688E-03
# .28203309850E-02
# .79263019322E-02
# .16800981946E-01
# .16007542838E-01
# -.62935719210E-01
# -.11157687735
# .16091552339
# .29334150331
# -.56868859644
# -.55468876769
# eigenvalue -.2881376
# occupation 2.0000000
# 2p 3p
# 2753.4911346 -.17973101270E-02 .67547162397E-03
# 652.52744617 -.14910401600E-01 .55957349617E-02
# 210.09356030 -.72891111130E-01 .28320760026E-01
# 78.868445554 -.23004742594 .92431458177E-01
# 32.176118194 -.42906984479 .18888280169
# 13.730269305 -.36643463962 .12839218478
# 5.4366199547 -.75881123308E-01 -.31853787509
# 2.2001990198 .24853040985E-02 -.58819971081
# .81977297303 -.16972058536E-02 -.25898365349
# eigenvalue -38.9107605 -3.8244276
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 56.085156648 .29591746114E-01
# 15.748265967 .15879208854
# 5.3094039591 .37987573216
# 1.7731141483 .46901522525
# .51942103806 .30888570606
# eigenvalue -.7638984
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=zn DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -1777.7414723728 a.u.
#
1 s eigenvalue=-.35329114905617D+03 nsaos=8
.37292480799025D+00 .69440950495039D+00-.36037999287564D-01 .12814251800722D-01
-.44749777497063D-02 .17581710546214D-02-.39024553015104D-03 .18650800983014D-03
2 s eigenvalue=-.44339943167914D+02 nsaos=8
-.12510009778916D+00-.37142592134430D+00-.56387798506430D+00-.54235152256830D+00
-.52601997783294D-01 .66213420373816D-02-.14699224449164D-02 .69018418808330D-03
3 s eigenvalue=-.56197870069515D+01 nsaos=8
-.47623589120268D-01-.15235534499009D+00-.34347467499106D+00-.47382776901389D+00
.62367481775530D+00 .65533508138875D+00 .22951719131833D-01-.84676056064434D-02
4 s eigenvalue=-.28802215775704D+00 nsaos=8
.94609497006222D-02 .30601545127047D-01 .73184655674052D-01 .10289851072952D+00
-.16286012248644D+00-.29541945964110D+00 .57263022842679D+00 .55068984193211D+00
1 p eigenvalue=-.38911536374417D+02 nsaos=5
.83882498008731D-01 .91073156908977D+00-.88818655476618D-01-.10449949109040D-02
-.11294244982754D-02
2 p eigenvalue=-.38240801472867D+01 nsaos=5
.31688977664401D-01 .38062237769545D+00 .27609307725514D+00 .60897580304778D+00
.29130748875526D+00
1 d eigenvalue=-.76393436766955D+00 nsaos=3
-.50185404588360D+00-.46897034097880D+00-.30892680522053D+00
$end
|
