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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 
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