|
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: ge,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: ge,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:06:37 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:06:23 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR GERMANIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -2075.3597 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Ge(3P) in symmetry I:
# a = 3/4 b = 3/2
###############################################################################
#
*
ge SV
# ge (14s10p5d) / [5s4p2d] {63311/5311/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is -2075.0461658896 a.u. (virial theorem = 1.999999995)
# A.Schaefer, Feb. 1992
*
6 s
93889.836642 .14233976060E-02
14097.497528 .10910795654E-01
3207.5477309 .54183705943E-01
905.76727269 .18922820349
295.11014693 .38612847001
101.84713141 .30164050736
3 s
196.56719662 -.11118770940
23.405292522 .64616007369
9.6839116702 .44188904568
3 s
17.269736544 -.23027421375
2.8964622160 .73017169398
1.2553621412 .46197222255
1 s
.20213081492 1.0000000000
1 s
.73867910982E-01 1.0000000000
5 p
1259.2085995 .90115464252E-02
297.15626382 .67986841689E-01
94.353387522 .26853856488
34.176329677 .53659649219
12.816139615 .35633514961
3 p
6.8471029784 .33900693119
2.7717363939 .56809365264
1.1458418175 .27246539884
1 p
.30679631536 1.0000000000
1 p
.89283644115E-01 1.0000000000
4 d
74.782168177 .25755860205E-01
21.310849759 .14536816132
7.3464792363 .37134209859
2.5656271395 .48002998436
1 d
.81981773070 .28978790744
*
ge SVP
*
-> ge SV
-> ge P
*
ge DZ
# ge (14s11p5d) / [8s6p2d] {62111111/331211/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is -2075.2541874462 a.u. (virial theorem = 2.000000003)
# H.Horn, Feb. 1992
*
6 s
538981.20859 -.21200860409E-03
80785.768954 -.16445989897E-02
18387.321539 -.85660702046E-02
5210.3369514 -.34946370611E-01
1707.4890772 -.11406152082
627.54854073 -.27936327962
2 s
250.56696133 -.39100943355
102.39333101 -.30845092051
1 s
25.923923344 1.0000000000
1 s
11.389081191 1.0000000000
1 s
3.7472808901 1.0000000000
1 s
1.5027733307 1.0000000000
1 s
.24441033890 1.0000000000
1 s
.91205393545E-01 1.0000000000
3 p
3196.8571212 .15092965988E-02
758.78574707 .12488543624E-01
246.40186162 .60253286742E-01
3 p
94.429089481 .22636609656
39.602333266 .43152371868
17.394023219 .39496423014
1 p
7.5468872383 1.0000000000
2 p
3.1497947773 .59773652861
1.2651485767 .34946772770
1 p
.30024031728 1.0000000000
1 p
.87319187211E-01 1.0000000000
4 d
74.776447903 .25760221955E-01
21.307762727 .14540991775
7.3452966023 .37136367703
2.5656881541 .48003150467
1 d
.81988587339 1.0000000000
*
ge DZP
*
-> ge DZ
-> ge P
*
ge P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.246 1.000
*
ge (14s11p5d)[8s6p2d]
# ge (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state Ge(3P)
# SCF energy is -2075.2390417454 a.u. (virial theorem = 1.999999999)
# H.Horn, Feb. 1992
*
6 s
538958.83533 -.21071821334E-03
80782.422711 -.16345885209E-02
18386.560887 -.85139277497E-02
5210.1200364 -.34733605714E-01
1707.4215618 -.11336580786
627.52961207 -.27765176948
2 s
250.56333819 -.38857658650
102.39310307 -.30653150399
1 s
25.924361082 1.0000000000
1 s
11.389595135 1.0000000000
1 s
3.7482581243 1.0000000000
1 s
1.5029848371 1.0000000000
1 s
.24408984785 1.0000000000
1 s
.91073505004E-01 1.0000000000
6 p
3422.3427834 .15434466457E-02
811.11745243 .12900928274E-01
261.45932173 .64317682660E-01
98.356376169 .21016666794
40.286022624 .41715374584
17.262882953 .38360427890
1 p
7.1184767664 1.0000000000
1 p
2.9637967207 1.0000000000
1 p
1.2005917075 1.0000000000
1 p
.27682207162 1.0000000000
1 p
.82701780281E-01 1.0000000000
4 d
74.790227510 .25754776183E-01
21.313162441 .14538071512
7.3470640817 .37137057817
2.5662578101 .48002828195
1 d
.82008735558 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Ge(3P) 14s11p5d <---
# SCF energy is -2075.2822606693 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 521989.77933 -.20436591987E-03 .63774124662E-04 .24539521580E-04
# 78241.594838 -.15861621031E-02 .49142576346E-03 .18993941179E-03
# 17808.091089 -.82454022479E-02 .25993192927E-02 .99898378022E-03
# 5043.0588167 -.33657791855E-01 .10605710279E-01 .41190841080E-02
# 1644.7541113 -.11011312348 .37155734783E-01 .14354019683E-01
# 593.48304977 -.27356113441 .10057810455 .40036862834E-01
# 231.36533601 -.42108591576 .21440366320 .86582170119E-01
# 94.763062566 -.27667947082 .17826315892 .81585834074E-01
# 29.274156490 -.29222303670E-01 -.47772902337 -.29346743315
# 12.450170141 .65926965672E-02 -.63560440272 -.53680573382
# 3.6463499508 -.22439715428E-02 -.72222396432E-01 .56378622444
# 1.5025050359 .10386521773E-02 .12727726420E-01 .69473027628
# .24503153792 -.26967001613E-03 -.29611380552E-02 .31571235680E-01
# .91593354465E-01 .12289395521E-03 .13293434532E-02 -.98938786547E-02
# eigenvalue -405.2355329 -52.1395939 -7.1797990
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.62722461263E-05
# -.48625674555E-04
# -.25517929554E-03
# -.10557381571E-02
# -.36669679558E-02
# -.10305166440E-01
# -.22220708735E-01
# -.21527445822E-01
# .80672746616E-01
# .15249779385
# -.19804737567
# -.40740213789
# .64773110814
# .52220324964
# eigenvalue -.5494962
# occupation 2.0000000
# 2p 3p 4p
# 3568.6547196 .14585961374E-02 .56276936855E-03 .11146433490E-03
# 845.83779514 .12215916137E-01 .47347230446E-02 .92103636875E-03
# 272.76272177 .61039801032E-01 .24260575916E-01 .48265356666E-02
# 102.68977951 .20079240220 .83084910058E-01 .16226220874E-01
# 42.148672661 .40392341339 .18003713078 .36637862428E-01
# 18.148817291 .39699771322 .16632643376 .30785953193E-01
# 7.5932409232 .11054954706 -.21938349173 -.48066594717E-01
# 3.1963471842 .72761864190E-04 -.58201306575 -.15597987224
# 1.2743187406 .21277259952E-02 -.34776774811 -.63233087152E-01
# .28257695853 -.37471917863E-03 -.19249451491E-01 .50408547958
# .84089689047E-01 .13225706162E-03 .34840268561E-02 .61821434473
# eigenvalue -46.2263666 -5.1513892 -.2842384
# occupation 3 * 2.0000000 3 * 2.0000000 3 * .6666667
# 3d
# 74.762512892 -.25767442215E-01
# 21.302405755 -.14544145305
# 7.3435540643 -.37137706889
# 2.5650975028 -.47999688757
# .81969199447 -.28968126915
# eigenvalue -1.6202589
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=ge DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -2075.2541874462 a.u.
#
1 s eigenvalue=-.40523389984477D+03 nsaos=8
-.37158327423764D+00-.69496034330709D+00 .37574661099523D-01-.14096751484588D-01
.53491361117601D-02-.22144611175900D-02 .57481799590247D-03-.26186425061835D-03
2 s eigenvalue=-.52131809639667D+02 nsaos=8
-.12554047142953D+00-.37450757567887D+00-.56243079847266D+00-.54040280511609D+00
-.57092287591864D-01 .69630218421863D-02-.17429760646235D-02 .78351310592947D-03
3 s eigenvalue=-.71777951435091D+01 nsaos=8
-.48786704275070D-01-.15688149312579D+00-.35076139048842D+00-.48960437522948D+00
.58071441948188D+00 .70106851374327D+00 .30910595516702D-01-.96261373795593D-02
4 s eigenvalue=-.54906911734569D+00 nsaos=8
.12487947803024D-01 .40610080304470D-01 .96465837325396D-01 .14014059835445D+00
-.20236653369090D+00-.41017131677797D+00 .65094046146136D+00 .51923460882638D+00
1 p eigenvalue=-.46226995190672D+02 nsaos=6
.81484272772110D-01 .90148487587826D+00 .10182067163205D+00 .33273416412602D-02
-.15130277619145D-03 .46841002792897D-04
2 p eigenvalue=-.51513035355167D+01 nsaos=6
.31663974336150D-01 .38967720982020D+00-.23336434401915D+00-.87170204187490D+00
-.19553823186972D-01 .30898492449086D-02
3 p eigenvalue=-.28393862239525D+00 nsaos=6
.61786384043508D-02 .77032757178754D-01-.57180082698078D-01-.21152726913186D+00
.48388128946911D+00 .64680126272328D+00
1 d eigenvalue=-.16204742000157D+01 nsaos=2
.84563263328552D+00 .28967634772613D+00
$end
|
