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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: ca,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: ca,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 11:30:45 chris
# basissets SVDP, DZDP added
#
# Revision 1.1 1992/04/28 11:06:03 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR CALCIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -676.75818 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Ca(3P) in symmetry C3v:
# a = 1 b = 2
###############################################################################
#
*
ca SV
# ca (14s8p) / [5s2p] {63311/53}
# optimized for atomic ground state Ca(1S)
# SCF energy is -676.6600696944 a.u. (virial theorem = 2.000000001)
# H. Horn, Feb. 92
*
6 s
35138.713929 .39482520740E-02
5276.4111348 .30234243552E-01
1200.4692589 .14952019681
338.71810542 .51597345713
109.85385922 1.0339510296
37.608880299 .76937933526
3 s
73.107977555 -.28268525011
8.2407705688 1.6796092142
3.2959812993 1.2803766016
3 s
5.2341800914 -.76868604561E-02
.84187220515 .25382375978E-01
.36510294029 .16512171511E-01
1 s
.51222402884E-01 1.0000000000
1 s
.19825111408E-01 1.0000000000
5 p
413.11313893 .20327135354E-01
96.935786224 .14730276362
30.372154659 .54887167322
10.684776830 1.0440659818
3.8821258350 .68653490684
3 p
1.7993016295 .75410246871
.69189056530 1.3409296599
.26364024096 .56391989435
*
ca SVP
*
-> ca SV
-> ca P
*
ca SVDP
*
-> ca SV
-> ca DP
*
ca DZ
# ca (14s9p) / [8s5p] {62111111/33111}
# optimized for atomic ground state Ca(1S)
# SCF energy is -676.7402559879 a.u. (virial theorem = 1.999999998)
# H. Horn, Feb. 92
*
6 s
202698.95519 .22296378333E-03
30382.465915 .17293186572E-02
6915.0833150 .90022631781E-02
1959.0210984 .36669888420E-01
640.93602075 .11940987210
233.97696836 .29182526071
2 s
92.289198312 .40441527991
37.254479906 .29631288855
1 s
9.1319843289 1.0000000000
1 s
3.8177857927 1.0000000000
1 s
1.0493475069 1.0000000000
1 s
.42865991519 1.0000000000
1 s
.62822638980E-01 1.0000000000
1 s
.26016237865E-01 1.0000000000
3 p
1019.7607638 -.20598575277E-02
241.59630759 -.16650079815E-01
77.637012084 -.77764602312E-01
3 p
29.115419425 -.24180561237
11.762593591 -.43257798682
4.9228924219 -.36732481536
1 p
1.9223257245 1.0000000000
1 p
.75796196942 1.0000000000
1 p
.28430199095 1.0000000000
*
ca DZP
*
-> ca DZ
-> ca P
*
ca DZDP
*
-> ca DZ
-> ca DP
*
ca P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.074979 1.000000
*
ca DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.074979 1.000000
1 p
.026927 1.000000
*
ca SV.3P
# ca (14s10p) / [5s4p] {63311/5311}
# 3P state, i.e. [Ar]4s(1)4p(1)
# SCF energy is -676.6224552384 a.u. (virial theorem = 2.000000005)
# A. Schaefer, Feb. 92
*
6 s
35138.604370 .39837348749E-02
5276.3994055 .30505832352E-01
1200.4677556 .15086181238
338.71754528 .52058926003
109.85043837 1.0432316756
37.607346892 .77621859140
3 s
73.113489509 -.28407835353
8.2384019932 1.6876742467
3.2932359475 1.2851255466
3 s
5.2353278804 -.81591477947E-02
.83938033501 .26744145204E-01
.35995617403 .16832096281E-01
1 s
.52500407826E-01 1.0000000000
1 s
.22053444538E-01 1.0000000000
5 p
418.52811717 .20417087356E-01
98.226828723 .14827407267
30.790959760 .55519398682
10.844527483 1.0656794846
3.9530250982 .71773226575
3 p
1.8491173472 .72751385720
.74455950264 1.3117142515
.30986916903 .69350048785
1 p
.84497700379E-01 1.0000000000
1 p
.31257222377E-01 1.0000000000
*
ca DZ.3P
# ca (14s11p) / [8s7p] {62111111/3311111}
# 3P state, i.e. [Ar]4s(1)4p(1)
# SCF energy is -676.7016404027 a.u. (virial theorem = 2.000000001)
# A. Schaefer, March 92
*
6 s
202710.68988 .22636703292E-03
30384.245500 .17557136054E-02
6915.4631224 .91397098402E-02
1959.1275563 .37229609182E-01
640.96892194 .12123320950
233.98294653 .29629134902
2 s
92.287933884 .41082273341
37.252758641 .30095999434
1 s
9.1337932047 1.0000000000
1 s
3.8190724832 1.0000000000
1 s
1.0516528978 1.0000000000
1 s
.43090031483 1.0000000000
1 s
.65505942054E-01 1.0000000000
1 s
.30343500696E-01 1.0000000000
3 p
1042.2268492 -.20867743078E-02
247.00013502 -.16887961385E-01
79.501385086 -.78908581832E-01
3 p
29.927328445 -.24434764378
12.161562975 -.44262604905
5.1278066635 -.39303170778
1 p
2.0247905313 1.0000000000
1 p
.84888129772 1.0000000000
1 p
.34201895486 1.0000000000
1 p
.81797102534E-01 1.0000000000
1 p
.29486269365E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Ca(1S) 14s9p <---
# SCF energy is -676.7492640727 a.u. (virial theorem = 2.000000000)
# derived from wachters 14s9p by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# original basis E(1S) = -676.748600434 a.u. (virial theorem = 1.999992752)
# H. Horn, Feb. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 189993.98682 .22146466278E-03 .64532561461E-04 .22228599761E-04
# 28479.883503 .17184383709E-02 .49665821820E-03 .17170025501E-03
# 6482.2646801 .89242704646E-02 .26284962235E-02 .90454197842E-03
# 1835.7567098 .36305133752E-01 .10669370974E-01 .37035707122E-02
# 598.67644588 .11763348753 .37138912467E-01 .12837858119E-01
# 215.86384156 .28606882433 .98052235298E-01 .34756648471E-01
# 84.003845716 .42261056091 .20343985241 .73032984426E-01
# 34.221763918 .25770650036 .15241236907 .60990215556E-01
# 10.023906644 .23909826828E-01 -.48289356110 -.24299341013
# 4.0553275528 -.49489708133E-02 -.62918025839 -.48696908325
# 1.0196263812 .17155040023E-02 -.61593513254E-01 .56580992208
# .42640708471 -.89098939304E-03 .14791265317E-01 .65511488971
# .63308903284E-01 .24490388971E-03 -.36101009068E-02 .26460634425E-01
# .26268976085E-01 -.12376554551E-03 .17925620353E-02 -.99908498399E-02
# eigenvalue -149.3613693 -16.8210000 -2.2444052
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.52994299602E-05
# -.41052599481E-04
# -.21538012722E-03
# -.88705178454E-03
# -.30538778228E-02
# -.83648535136E-02
# -.17385185879E-01
# -.15131285913E-01
# .62009715927E-01
# .12590184737
# -.17356795069
# -.37782294488
# .65940784117
# .49049647949
# eigenvalue -.1952625
# occupation 2.0000000
# 2p 3p
# 1061.0669784 -.20168850367E-02 -.66062830620E-03
# 251.23519173 -.16401274023E-01 -.53688552337E-02
# 80.468026651 -.77729293065E-01 -.26214819981E-01
# 29.917880954 -.23533100152 -.81580231659E-01
# 11.964293517 -.42659162283 -.15951106165
# 4.9625392836 -.36996018407 -.12589149031
# 1.8850378554 -.75252628536E-01 .26511483330
# .75368473907 .49138131478E-02 .59818229988
# .28363984372 -.16544750820E-02 .29298564627
# eigenvalue -13.6277555 -1.3398417
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=ca DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -676.7402559879 a.u.
#
1 s eigenvalue=-.14936143935251D+03 nsaos=8
.38465362431969D+00 .68614797779809D+00 .31093458646744D-01-.10085047116225D-01
.37079970830732D-02-.17623289192862D-02 .48596319366619D-03-.24604681160411D-03
2 s eigenvalue=-.16818757548728D+02 nsaos=8
.12118411277919D+00 .34485400954225D+00-.53764739934681D+00-.56336935151019D+00
-.52304994751219D-01 .10347985443998D-01-.25818698002991D-02 .12838289508014D-02
3 s eigenvalue=-.22439704960253D+01 nsaos=8
.42093452509417D-01 .12767664326642D+00-.27386876465349D+00-.46182558002983D+00
.56735413812943D+00 .66810336763056D+00 .26207734982958D-01-.98951180244558D-02
4 s eigenvalue=-.19524406319691D+00 nsaos=8
-.10056152871786D-01-.30808436818099D-01 .69689273461936D-01 .11986552528053D+00
-.17281733443066D+00-.38185190296037D+00 .66814844103585D+00 .48125483175530D+00
1 p eigenvalue=-.13628535450378D+02 nsaos=5
.94804148318148D-01 .91889674973308D+00-.74912868618457D-01 .36598415520409D-02
-.13657721146967D-02
2 p eigenvalue=-.13399654223312D+01 nsaos=5
-.31210363952588D-01-.33147398943297D+00-.26374474474065D+00-.60191682717168D+00
-.29471221739157D+00
$end
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