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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: k,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: k,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:30:04 chris
# basissets SVDP, DZDP added
#
# Revision 1.2 1992/08/12 14:45:01 chris
# Polarisationsfunktionen SVP, DZP
#
# Revision 1.1 1992/04/28 11:06:30 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR POTASSIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(2S) = -599.16479 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for K(2S) in symmetry I:
# a = 0 b = 0
###############################################################################
#
*
k SV
# k (14s8p) / [5s2p] {63311/53}
# optimized for atomic ground state K(2S)
# SCF energy is -599.0769622789 a.u. (virial theorem = 2.000000001)
# H.Horn, Feb. 92
*
6 s
31478.746764 .39838653994E-02
4726.8876066 .30501759762E-01
1075.4345353 .15073752622
303.39811023 .51912939801
98.327112831 1.0366957005
33.636222177 .76398963199
3 s
65.639209962 -.28242617106
7.3162592218 1.6914935860
2.8902580135 1.2965331953
3 s
4.5459748965 -.76343555273E-02
.70404124062 .25635718960E-01
.28266888959 .16606859208E-01
1 s
.29058164020E-01 1.0000000000
1 s
.12111638157E-01 1.0000000000
5 p
361.22492154 .20906479823E-01
84.670222166 .15043641740
26.469088236 .55440061077
9.2658077615 1.0409009991
3.3423388293 .67825341194
3 p
1.5100876104 .75248191146
.56568375163 1.3708585031
.20817008495 .66047633079
*
k SVP
*
-> k SV
-> k P
*
k SVDP
*
-> k SV
-> k DP
*
k DZ
# k (14s9p) / [8s5p] {62111111/33111}
# SCF energy is -599.1483848866 a.u. (virial theorem = 2.000000003)
# H.Horn, Feb. 91
*
6 s
182594.27324 -.22774735930E-03
27369.004986 -.17663987129E-02
6229.1737971 -.91949712091E-02
1764.5823486 -.37455084336E-01
577.05120588 -.12204454437
210.24933364 -.29898972079
2 s
82.617830641 -.40514697026
33.233184522 -.29253151429
1 s
8.1064902102 1.0000000000
1 s
3.3340258818 1.0000000000
1 s
.84554422261 1.0000000000
1 s
.32821626529 1.0000000000
1 s
.36403528487E-01 1.0000000000
1 s
.17646286458E-01 1.0000000000
3 p
891.05446872 .21842914244E-02
211.01581996 .17589110824E-01
67.671412378 .81777473118E-01
3 p
25.271488100 .24565631884
10.138958969 .43398376891
4.2018627167 .36237664939
1 p
1.6029467214 1.0000000000
1 p
.61461253051 1.0000000000
1 p
.22199300786 1.0000000000
*
k DZP
*
-> k DZ
-> k P
*
k DZDP
*
-> k DZ
-> k DP
*
k P
# additional p-GTO, steeper one of DP
# Wachters, JCP, 52 (1970), 1033
*
1 p
.041737 1.000000
*
k DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033
*
1 p
.041737 1.000000
1 p
.015208 1.000000
*
k (12s6p)[8s4p]
# k (12s6p) / [8s4p] {51111111/3111}
# NOTE : only one s gaussian for the outermost part of the 4s AO!
# SCF energy is -599.0327046018 a.u. (virial theorem = 2.000000000)
# H.Horn, Oct. 91
*
5 s
92708.619662 .53720943998E-03
13903.223656 .41558284569E-02
3163.6981738 .21419542115E-01
894.21783360 .84653976833E-01
289.08817725 .25561528507
1 s
101.47009989 1.0000000000
1 s
37.158030350 1.0000000000
1 s
8.9580763781 1.0000000000
1 s
3.6054335551 1.0000000000
1 s
.83558790193 1.0000000000
1 s
.32733215896 1.0000000000
1 s
.26654673811E-01 1.0000000000
3 p
209.48903556 .24914710864E-01
48.564078130 .16013883755
14.724407786 .45917033350
1 p
4.8812167294 1.0000000000
1 p
1.2011985967 1.0000000000
1 p
.35689005492 1.0000000000
*
k (14s9p)[9s5p]
# k (14s9p) / [9s5p] {512111111/51111}
# optimized for atomic ground state K(2S)
# SCF energy is -599.1523014117 a.u. (virial theorem = 2.000000005)
# H.Horn, Oct. 91
*
5 s
148018.62230 -.23622344934E-03
22189.301573 -.18310673093E-02
5049.1108080 -.95138888219E-02
1427.4563075 -.38626265316E-01
462.32618245 -.12546984974
1 s
164.30138853 1.0000000000
2 s
63.466919853 -.55093338634
26.464575431 -.25364350687
1 s
8.2516756560 1.0000000000
1 s
3.3483319808 1.0000000000
1 s
.83850847544 1.0000000000
1 s
.32549441917 1.0000000000
1 s
.35783690285E-01 1.0000000000
1 s
.17062068767E-01 1.0000000000
5 p
1014.0647864 .21302867188E-02
240.13892551 .17388999023E-01
76.937271458 .83352028447E-01
28.611523973 .25878102637
11.441475873 .49298073812
1 p
4.7214664968 1.0000000000
1 p
1.8871327434 1.0000000000
1 p
.69150716290 1.0000000000
1 p
.24061402888 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> K(2S) 12s6p (uncontracted) <---
# SCF energy is -599.0403497406 a.u. (virial theorem = 2.000000000)
# derived from 12s6p E(2s)=-599.018464 (origin unknown!)
# original dz-contraction : 12s/8s (51111111) 6p/4p (3111) (E=-598.922718)
# H.Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 82271.371520 -.55348765161E-03 -.15834192765E-03 .52201100403E-04
# 12339.869129 -.42732718561E-02 -.12400910287E-02 .40774129466E-03
# 2808.7149269 -.21958138118E-01 -.63289669367E-02 .20922048191E-02
# 795.02981657 -.85216821928E-01 -.26020921303E-01 .85807610194E-02
# 258.66749568 -.24581146009 -.79708495104E-01 .26756523710E-01
# 92.647338027 -.43962581361 -.19190825257 .65338157892E-01
# 35.022207388 -.32654443340 -.19139304533 .70833720608E-01
# 9.0779335303 -.34206994457E-01 .46155996215 -.21660020993
# 3.6080787883 .84727796189E-02 .64927941709 -.46992430939
# .82969862775 -.26826368457E-02 .57784883978E-01 .58489637017
# .32522051744 .12104281068E-02 -.12914489541E-01 .62863487217
# .26714254328E-01 -.12356549066E-03 .11700090761E-02 .84370164439E-02
# eigenvalue -133.5237406 -14.4775370 -1.7405194
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .97470774989E-05
# .75850316961E-04
# .39142039778E-03
# .15937694114E-02
# .50266796718E-02
# .12127251943E-01
# .13623217691E-01
# -.43171478733E-01
# -.92259260446E-01
# .12957659130
# .28782098761
# -1.0705185686
# eigenvalue -.1450125
# occupation 1.0000000
# 2p 3p
# 207.19642912 .25211030059E-01 -.78771654795E-02
# 48.033378106 .16143309265 -.50383361658E-01
# 14.566767149 .45468026849 -.15863406887
# 4.8384049768 .49850398469 -.14649792153
# 1.1671366487 .72125686426E-01 .48592636177
# .35043889090 -.12197392644E-01 .64481018983
# eigenvalue -11.4944223 -.9426591
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> K(2S) 14s9p (uncontracted) <---
# SCF energy is -599.1561087724 a.u. (virial theorem = 2.000000001)
# derived from Wachters 14s9p E(2s)=-599.155883 a.u.
# original tz-contraction : 14s/9s (611111111) 9p/5p (51111) (E=-599.140470)
# H.Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 167732.88067 -.22741684607E-03 -.65587211337E-04 -.21581048789E-04
# 25143.328273 -.17645234156E-02 -.50453233955E-03 -.16671995165E-03
# 5722.8388365 -.91607794686E-02 -.26712874495E-02 -.87787779721E-03
# 1620.6974912 -.37230485233E-01 -.10825313738E-01 -.35927642327E-02
# 528.55094486 -.12027311962 -.37639672944E-01 -.12418644143E-01
# 190.58815848 -.29046321997 -.98649754788E-01 -.33443285450E-01
# 74.197599589 -.42265456846 -.20310349570 -.69452179807E-01
# 30.258726442 -.25093309736 -.14515918517 -.55740682369E-01
# 8.7951607936 -.22187499496E-01 .49331427496 .23596069453
# 3.5098770326 .43398726293E-02 .62246226649 .45621388058
# .82675809611 -.13801998010E-02 .54177225262E-01 -.59578539126
# .32663615495 .68647886806E-03 -.12854840676E-01 -.61646634313
# .37199986311E-01 -.20685429609E-03 .35355049312E-02 -.24754534321E-01
# .18205996372E-01 .12391974293E-03 -.21015146977E-02 .11820895302E-01
# eigenvalue -133.5305778 -14.4879633 -1.7475525
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.41768579560E-05
# -.32458483878E-04
# -.16945561261E-03
# -.70174825255E-03
# -.23899944386E-02
# -.65802963023E-02
# -.13295852524E-01
# -.11513519755E-01
# .49612401762E-01
# .91764876030E-01
# -.13182296464
# -.30974600036
# .60773426667
# .49602291357
# eigenvalue -.1471217
# occupation 1.0000000
# 2p 3p
# 908.26200236 .21617507230E-02 .66301244640E-03
# 214.98979713 .17473140540E-01 .53476794984E-02
# 68.761797169 .81956954198E-01 .25883409292E-01
# 25.502073609 .24385372340 .78890373894E-01
# 10.147290939 .43153996020 .15093650183
# 4.1754290786 .36141669198 .11205903011
# 1.5411283864 .67523616009E-01 -.26941938100
# .60077998438 -.51664955061E-02 -.58132300780
# .21883013380 .16966641059E-02 -.30999604749
# eigenvalue -11.5175186 -.9533235
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> K(2S) 16s11p (uncontracted) <---
# SCF energy is -599.1632122514 a.u. (virial theorem = 2.000000000)
# H.Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 462993.63536 .64028016192E-04 .18383791987E-04 -.60460747711E-05
# 69363.630199 .49731928568E-03 .14304833552E-03 -.47274690247E-04
# 15785.909524 .26062503289E-02 .74960642646E-03 -.24604779899E-03
# 4470.3217497 .10860124338E-01 .31509033821E-02 -.10445553307E-02
# 1457.6670074 .38021754621E-01 .11188755550E-01 -.36716833229E-02
# 525.58244074 .11133229779 .34424004399E-01 -.11521433062E-01
# 204.21593894 .25670081883 .87754416048E-01 -.29113561809E-01
# 83.900484392 .39633709598 .17476754537 -.61225695000E-01
# 35.510791412 .29160629103 .18834246663 -.65751700521E-01
# 13.092100943 .48116457131E-01 -.15539357077 .53882525370E-01
# 6.0692166449 -.70561885470E-02 -.60038233708 .35452367197
# 2.7528846343 .28631433027E-02 -.38291082970 .29825894952
# .80206583873 -.83656893160E-03 -.24865030759E-01 -.66766786202
# .30900925472 .29015876705E-03 .33199310147E-02 -.56614837953
# .34848507637E-01 -.78450227291E-04 -.89975959182E-03 -.16206615131E-01
# .15508079835E-01 .44132568926E-04 .50276680357E-03 .69264536247E-02
# eigenvalue -133.5323591 -14.4895301 -1.7482920
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.11694940080E-05
# -.91970896841E-05
# -.47468378060E-04
# -.20378642184E-03
# -.70628565760E-03
# -.22576635693E-02
# -.55780799029E-02
# -.12155690502E-01
# -.12299885033E-01
# .87103269412E-02
# .77857981060E-01
# .55580272454E-01
# -.15026605364
# -.29779408300
# .75527198125
# .35495817738
# eigenvalue -.1473631
# occupation 1.0000000
# 2p 3p
# 2289.0867328 .43923717852E-03 -.13427742843E-03
# 542.55702291 .37778270044E-02 -.11517483180E-02
# 175.56639759 .19982693825E-01 -.61775234211E-02
# 66.358312978 .75254431649E-01 -.23572222118E-01
# 27.590797309 .20123702493 -.65701676779E-01
# 12.091991474 .36045038643 -.12124415644
# 5.4682266849 .37628902980 -.13929545679
# 2.5024402710 .15266085421 .43817246265E-01
# 1.0693169176 .11857149329E-01 .40788216272
# .44212394763 .44964494962E-03 .50903719853
# .17451913182 -.60854014340E-04 .18625384717
# eigenvalue -11.5188554 -.9540448
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> K(2S) 18s13p (uncontracted) <---
# SCF energy is -599.1644581171 a.u. (virial theorem = 2.000000000)
# H.Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1090156.9929 .21964675450E-04 -.63088858055E-05 .20794712263E-05
# 163274.47906 .17073849159E-03 -.49061330810E-04 .16161669123E-04
# 37157.362792 .89683363660E-03 -.25782772228E-03 .85014250611E-04
# 10523.637945 .37695701247E-02 -.10869753015E-02 .35809015459E-03
# 3432.4450823 .13523338838E-01 -.39267764644E-02 .12965122858E-02
# 1238.5722940 .42277849870E-01 -.12525950216E-01 .41363235554E-02
# 482.46836804 .11343951614 -.35189830273E-01 .11702708011E-01
# 199.37442903 .24563347746 -.84684241229E-01 .28384465542E-01
# 86.219797681 .37250966512 -.16118032487 .55620735448E-01
# 38.339489855 .29342686458 -.18896703809 .67792296188E-01
# 16.447850908 .66093505681E-01 .46964901961E-01 -.17201336123E-01
# 7.4641996692 -.19031304825E-02 .52815581345 -.26060326555
# 3.3799877873 .21287511028E-02 .50613371257 -.41504222132
# 1.3050864904 -.94218544440E-03 .71474036317E-01 .14025314767
# .61010104648 .45514827909E-03 -.71040474833E-02 .71792680764
# .25741565899 -.15500273655E-03 .26277872170E-02 .37013844759
# .36979957026E-01 .32417097157E-04 -.39468837079E-03 .67968181801E-02
# .15968629988E-01 -.16551412254E-04 .19715728682E-03 -.21776040418E-02
# eigenvalue -133.5328796 -14.4898672 -1.7487132
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.40162342298E-06
# -.31257651270E-05
# -.16409312675E-04
# -.69304553111E-04
# -.25009947966E-03
# -.80142476509E-03
# -.22568052503E-02
# -.55166796635E-02
# -.10738851735E-01
# -.13374555351E-01
# .37515118658E-02
# .51790295549E-01
# .90426206032E-01
# -.44015111541E-01
# -.17162504953
# -.25409586637
# .72638673250
# .40143101460
# eigenvalue -.1474588
# occupation 1.0000000
# 2p 3p
# 5398.3853537 .98813807477E-04 -.30041595147E-04
# 1278.5505124 .87165348636E-03 -.26646485884E-03
# 415.13235401 .49087500904E-02 -.14995673032E-02
# 158.37836141 .20546716044E-01 -.63543634632E-02
# 66.744622604 .67144082272E-01 -.21048744817E-01
# 30.116307272 .16771511955 -.54482823409E-01
# 14.162668111 .30329281823 -.10122327536
# 6.8205443523 .36620924678 -.13265247338
# 3.3283014202 .22656258486 -.50283072562E-01
# 1.5527941080 .44142326173E-01 .22634774560
# .71550707293 .34634140817E-03 .45805893571
# .32098820114 .65205096423E-03 .38146205646
# .13560202053 -.14464770013E-03 .92800096818E-01
# eigenvalue -11.5192031 -.9543645
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2S(DZ) basis=k DZ
$ehtao
*
2S(DZ) ehtdata (4d20.14)
# SCF energy is -599.1483848866 a.u.
#
1 s eigenvalue=-.13353069098600D+03 nsaos=8
-.38606094586368D+00-.68555665211063D+00 .29528959757845D-01-.89409650255695D-02
.30013407192310D-02-.13783678435421D-02 .40937505465544D-03-.24480405172999D-03
2 s eigenvalue=-.14485916490245D+02 nsaos=8
.12034228942880D+00 .34077571836299D+00 .53857767124246D+00 .56612299223610D+00
.47219172333465D-01-.96756752399215D-02 .26518296904907D-02-.15738249223700D-02
3 s eigenvalue=-.17471301687431D+01 nsaos=8
.39932586411231D-01 .12034650343576D+00 .25959726360879D+00 .43557418512575D+00
-.59618507936117D+00-.62716049474705D+00-.24238555609488D-01 .11572625050554D-01
4 s eigenvalue=-.14708801737535D+00 nsaos=8
-.77536771840446D-02-.23632531516333D-01-.54092805960904D-01-.87696696166834D-01
.13138838760101D+00 .31159374720013D+00-.64238642436368D+00-.46107829524121D+00
1 p eigenvalue=-.11518191755577D+02 nsaos=5
.97343116969330D-01 .92134014250218D+00 .70093917938337D-01-.38784343702429D-02
.14166803690847D-02
2 p eigenvalue=-.95336656131597D+00 nsaos=5
-.29993416257145D-01-.30979452827003D+00 .25883956088372D+00 .58708912076754D+00
.31929241573195D+00
$end
|
