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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: kr,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: kr,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:09:31 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:06:32 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR KRYPTON
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -2752.0550 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
kr SV
# kr (14s10p5d) / [5s4p2d] {63311/5311/41}
# SCF energy is -2751.6619907725 a.u. (virial theorem = 2.000000003)
*
6 s
120165.64875 .14294234496E-02
18042.500169 .10959597020E-01
4105.1800388 .54479647470E-01
1159.4447248 .19081239122
378.13810346 .39140445949
130.67610045 .31007346689
3 s
250.96373353 -.11258604011
30.265930380 .64816322524
12.668110757 .44240238994
3 s
22.697940101 -.22391964908
3.8673017398 .74060953026
1.8013706671 .40803658445
1 s
.40308639136 1.0000000000
1 s
.15170527749 1.0000000000
5 p
1668.5736623 .86215009803E-02
394.13862798 .65665506884E-01
125.46644854 .26366576697
45.704992729 .53867658574
17.270133229 .36865167502
3 p
9.2699487770 .34346189015
3.8364617719 .57784776196
1.6467163312 .23075615197
1 p
.61479686489 1.0000000000
1 p
.18319467414 1.0000000000
4 d
115.55868603 .21945485333D-01
33.477985864 .13211212879
11.834450207 .36333306964
4.3408254894 .49300484446
1 d
1.5079273157 .26676858913
*
kr SVP
*
-> kr SV
-> kr P
*
kr DZ
# kr (14s11p5d) / [8s6p2d] {62111111/331211/41}
# optimized for atomic ground state Kr(1S)
# SCF energy is -2751.9286711260 a.u. (virial theorem = 1.999999999)
# H.Horn, Feb. 1992
*
6 s
684221.99700 .20938881047E-03
102555.20043 .16243059281E-02
23342.393775 .84608205581E-02
6615.0835507 .34516931725E-01
2169.3438677 .11254581180
799.69607957 .27450858880
2 s
321.18212105 .33928755318
131.90111670 .27359932213
1 s
33.536473012 1.0000000000
1 s
14.969888552 1.0000000000
1 s
5.3755395083 1.0000000000
1 s
2.2858479626 1.0000000000
1 s
.48690237132 1.0000000000
1 s
.18641011710 1.0000000000
3 p
4128.6993199 -.15636044631E-02
980.47534405 -.12961443065E-01
319.40135820 -.62464453956E-01
3 p
123.36181040 -.21245676823
52.362318744 -.40604315810
23.335425093 -.37652208104
1 p
10.340745051 1.0000000000
2 p
4.4694078019 .55671930670
1.9177854904 .30604453289
1 p
.61259063615 1.0000000000
1 p
.18236405019 1.0000000000
4 d
115.56236667 .21944058194E-01
33.477247149 .13211460240
11.834799736 .36327650298
4.3415492653 .49302860092
1 d
1.5081356984 1.0000000000
*
kr DZP
*
-> kr DZ
-> kr P
*
kr P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.443 1.000
*
kr (14s11p5d)[8s6p2d]
# kr (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state Kr(1S)
# SCF energy is -2751.9082686186 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
*
6 s
684181.61414 .20842211969E-03
102549.15226 .16168061095E-02
23341.021942 .84217496643E-02
6614.6958881 .34357444055E-01
2169.2240088 .11202399038
799.66348026 .27322439955
2 s
321.17748870 .33871323830
131.90183348 .27314077026
1 s
33.537694812 1.0000000000
1 s
14.971413121 1.0000000000
1 s
5.3794374653 1.0000000000
1 s
2.2866996088 1.0000000000
1 s
.48428506860 1.0000000000
1 s
.18538578092 1.0000000000
6 p
4441.8786846 -.14121091131E-02
1052.8396955 -.11843955728E-01
339.64676644 -.59420941333E-01
127.96734037 -.19583580943
52.576303514 -.39163098946
22.621402937 -.35659000040
1 p
9.4394116184 1.0000000000
1 p
3.9282865359 1.0000000000
1 p
1.6617769412 1.0000000000
1 p
.52287996919 1.0000000000
1 p
.16294553899 1.0000000000
4 d
115.54891022 .21949797036E-01
33.474776188 .13214214647
11.833103880 .36337319226
4.3407081151 .49295841406
1 d
1.5079383956 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Kr(1S) 14s11p5d <---
# SCF energy is -2751.9698549850 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb.1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 681282.00272 .19696606157E-03 .62175956882E-04 .24918905299E-04
# 102115.77626 .15288270031E-02 .47945741653E-03 .19280843429E-03
# 23241.668898 .79507727627E-02 .25343021222E-02 .10149904720E-02
# 6581.5831219 .32495681098E-01 .10364174093E-01 .41859032702E-02
# 2146.3415911 .10672649605 .36352570073E-01 .14646343396E-01
# 774.32061688 .26757123033 .99374468040E-01 .41107303074E-01
# 301.66647337 .42018311617 .21406128053 .90395680654E-01
# 123.41086208 .28579770590 .18831638728 .89061123219E-01
# 38.567415357 .32245213599E-01 -.45838543043 -.29357474182
# 16.637315738 -.76824485647E-02 -.64656355558 -.57596791740
# 5.1987823898 .29391184503E-02 -.85656645981E-01 .49686303020
# 2.2948059971 -.14661728808E-02 .15611917311E-01 .76168576103
# .48520923112 .41440663480E-03 -.36488876924E-02 .45325850354E-01
# .18626850957 -.17200025159E-03 .15188090373E-02 -.10771870609E-01
# eigenvalue -520.1568748 -69.8936596 -10.8401409
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.79309349238E-05
# -.61372710110E-04
# -.32306539645E-03
# -.13330356468E-02
# -.46672837736E-02
# -.13135318325E-01
# -.29034298735E-01
# -.29016931643E-01
# .10026737624
# .21038131837
# -.23325015254
# -.55464752450
# .69695920033
# .54080890526
# eigenvalue -1.1483527
# occupation 2.0000000
# 2p 3p 4p
# 4474.5238177 -.15193981717E-02 -.62074615869E-03 -.17008881733E-03
# 1060.6314864 -.12741495821E-01 -.52207773480E-02 -.14063436809E-02
# 342.22126652 -.63643572159E-01 -.26845085700E-01 -.73959280496E-02
# 129.00175926 -.20856019116 -.91580700489E-01 -.24825004184E-01
# 53.088004799 -.41224388474 -.19681693855 -.55715537403E-01
# 22.959584295 -.38781518373 -.16347779525 -.41214055451E-01
# 9.5073047182 -.10038313893 .27382095157 .87606031205E-01
# 4.0830444475 .25080423322E-02 .59816137798 .24405943177
# 1.7504367910 -.27139522684E-02 .27504307639 .29498801959E-01
# .52918823591 .69775947084E-03 .12770118177E-01 -.60123071057
# .16436861589 -.21074024242E-03 -.10133988704E-02 -.52547878960
# eigenvalue -63.0011463 -8.3229134 -.5195703
# occupation 3 * 2.0000000 3 * 2.0000000 3 * 2.0000000
# 3d
# 115.52544538 -.21955693291E-01
# 33.465230785 -.13216230253
# 11.830434062 -.36334948608
# 4.3397557572 -.49295848623
# 1.5075177526 -.26675444049
# eigenvalue -3.8115953
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=kr DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -2751.9286711260 a.u.
#
1 s eigenvalue=-.52015312537666D+03 nsaos=8
.36933635144058D+00 .69581158548288D+00 .40432822261984D-01-.16670485002370D-01
.71472877778366D-02-.31190613223773D-02 .88558963030780D-03-.36646035753636D-03
2 s eigenvalue=-.69882264742765D+02 nsaos=8
.12626988500078D+00 .37964554058455D+00-.56055301113758D+00-.53627243024398D+00
-.64377625403984D-01 .70165342898761D-02-.17669844545206D-02 .75248080491130D-03
3 s eigenvalue=-.10836105147812D+02 nsaos=8
.51103769648310D-01 .16584295302989D+00-.36737874032986D+00-.51992984334396D+00
.52668706016176D+00 .76434201724688D+00 .43736366659500D-01-.10112690443961D-01
4 s eigenvalue=-.11458450497054D+01 nsaos=8
-.16274912581721D-01-.53443432178711D-01 .12615887905400D+00 .19243086280554D+00
-.24409141119252D+00-.55796644219564D+00 .69605072579693D+00 .54339201700719D+00
1 p eigenvalue=-.63000574281761D+02 nsaos=6
-.80755993885542D-01-.89508049113075D+00 .10941987401834D+00 .39818448847773D-02
-.28899994007849D-03 .74975747023333D-04
2 p eigenvalue=-.83214809593102D+01 nsaos=6
.33203135310173D-01 .41097823314428D+00 .22617285713993D+00 .87507030402421D+00
.21102193884758D-01-.17452052098083D-02
3 p eigenvalue=-.51687272108885D+00 nsaos=6
-.89797656834538D-02-.11319300281914D+00-.82346208462342D-01-.30804810764928D+00
.55857398768575D+00 .60271854618338D+00
1 d eigenvalue=-.38104800526990D+01 nsaos=2
.84960685169643D+00 .26677586912916D+00
$end
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