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# RCS #####################################################################
# $Id: cl,v 1.5 1992/10/08 16:31:39 ansgar Exp $
# $Log: cl,v $
# Revision 1.5 1992/10/08 16:31:39 ansgar
# basis 'cl (15s12p)[10s7p]' added
#
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:28:02 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:28:21 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:06 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR CHLORINE
# (fully optimized)
#
###############################################################################
# HF limit : E(2P) = -459.48207 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Cl(2P) in symmetry I:
# a = 24/25 b = 24/25
###############################################################################
#
*
cl SV
# cl (10s7p) / [4s3p] {5311/511}
# SCF energy is -459.31519371363 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Jan. 92
*
5 s
10449.827566 .19708362484E-02
1571.7365221 .14754727977E-01
357.12065523 .66679112875E-01
100.25185935 .17228924084
30.812727554 .15883786100
3 s
51.923789434 -.10009298909
5.7045760975 .60841752753
2.3508376809 .54352153355
1 s
.44605124672 1.0000000000
1 s
.16848856190 1.0000000000
5 p
307.66790569 -.87801484118E-02
72.102015515 -.63563355471E-01
22.532680262 -.24016428276
7.8991765444 -.47798866557
2.8767268321 -.38515850005
1 p
.77459363955 1.0000000000
1 p
.21037699698 1.0000000000
*
cl SVP
*
-> cl SV
-> cl P
*
cl DZ
# cl (11s7p) / [6s4p] {521111/4111}
# SCF energy is -459.4338276452 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
56684.838 .68912930E-03
8503.3349 .53215684E-02
1935.7459 .27205430E-01
548.95093 .10405530
180.56372 .28378057
2 s
66.503343 .46220669
26.074159 .31745467
1 s
6.1597909 1.0000000
1 s
2.4530894 1.0000000
1 s
.55026285 1.0000000
1 s
.19609318 1.0000000
4 p
293.05101 .10641518E-01
68.618132 .76420111E-01
21.418399 .28335382
7.4912517 .54501469
1 p
2.7386125 1.0000000
1 p
.70840486 1.0000000
1 p
.19755060 1.0000000
*
cl DZP
*
-> cl DZ
-> cl P
*
cl TZ
# cl (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -459.4730301720 a.u. (virial theorem = 1.999999998)
# H. Horn, Sep. 91
*
5 s
117805.79 .24180754E-03
17660.265 .18742680E-02
4018.5973 .97362935E-02
1136.2231 .39494746E-01
368.12062 .12797166
1 s
130.86154 1.0000000
2 s
50.479011 .42874094
20.916805 .19668493
1 s
6.3531388 1.0000000
1 s
2.4948014 1.0000000
1 s
.54335948 1.0000000
1 s
.19434366 1.0000000
5 p
681.06879 .23658930E-02
161.11359 .18940717E-01
51.386637 .87845134E-01
18.958512 .25707435
3.0035158 .37152361
1 p
7.4565293 1.0000000
1 p
1.0609361 1.0000000
1 p
.39452023 1.0000000
1 p
.13323279 1.0000000
*
cl TZP
*
-> cl TZ
-> cl P
*
cl P
# additional d-GTO
# Ref.: R. Ahlrichs 13.08.92, old library.
# depending on atomic charge, values down to 0.2 result in molecular
# optimization, e.g. for NanClm.
*
1 d
.65 1.00
*
cl (13s10p)[8s6p]
# cl (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -459.4773916374 a.u. (virial theorem = 2.000000001)
# H. Horn, Oct. 91
*
6 s
319768.12917 .14077924569E-03
47908.979619 .10935033925E-02
10902.338564 .57277566605E-02
3085.0548754 .23881295509E-01
1001.7669156 .84029783602E-01
355.77320352 .25037715237
1 s
133.89468257 1.0000000000
1 s
53.141035054 1.0000000000
1 s
22.037683418 1.0000000000
1 s
6.6684151098 1.0000000000
1 s
2.5758319044 1.0000000000
1 s
.53658776971 1.0000000000
1 s
.19365420149 1.0000000000
5 p
1156.9470248 .10275737954E-02
274.18526598 .85972178855E-02
88.248074269 .43148628033E-01
33.040813564 .14828111392
13.473080046 .33708191401
1 p
2.4439377447 1.0000000000
1 p
5.6972339321 1.0000000000
1 p
.87616538766 1.0000000000
1 p
.33316503980 1.0000000000
1 p
.11861612358 1.0000000000
*
cl (15s12p)[10s7p]
# cl (15s12p) / [10s7p] {6111111111/6111111}
# SCF energy is -459.4811379727 a.u. (virial theorem = 2.000000005)
# A. Schaefer, Oct. 92
*
6 s
676289.25094 .47334898425E-04
101324.88467 .36772754301E-03
23068.687407 .19293787738E-02
6536.5232367 .80920534773E-02
2132.1154941 .28916521073E-01
767.86234910 .89772906465E-01
1 s
297.30653625 1.0000000000
1 s
121.83373439 1.0000000000
1 s
52.348889043 1.0000000000
1 s
23.047366903 1.0000000000
1 s
8.1455363849 1.0000000000
1 s
3.6536757267 1.0000000000
1 s
1.6859777627 1.0000000000
1 s
.51246386212 1.0000000000
1 s
.18196870061 1.0000000000
6 p
2951.9051373 .22902635547E-03
699.16692379 .20017030645E-02
226.97028383 .10972580760E-01
86.287069203 .44060979798E-01
36.068252927 .13543386980
15.950825514 .30647157991
1 p
3.2630665314 1.0000000000
1 p
7.1919747202 1.0000000000
1 p
1.4294058648 1.0000000000
1 p
.63429790794 1.0000000000
1 p
.25838079656 1.0000000000
1 p
.99762752146E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 10s7p <---
# SCF energy is -459.4261655801 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 28824.376819 -.15449852999E-02 -.43570523768E-03 .13172078217E-03
# 4327.6215695 -.11855380874E-01 -.33196399102E-02 .10059840783E-02
# 984.84396517 -.58786754580E-01 -.17183858192E-01 .52046948337E-02
# 278.09663493 -.20632886955 -.63109692393E-01 .19324997057E-01
# 89.694142456 -.44585893813 -.17621207814 .54777356742E-01
# 31.140540710 -.39278650738 -.21884342441 .72485343752E-01
# 7.0824162276 -.44828489844E-01 .44114997135 -.18299935912
# 2.7411407391 .12448587277E-01 .66636925130 -.43452301978
# .54422496622 -.36558872425E-02 .53028002806E-01 .60432643790
# .19965706832 .15627314783E-02 -.12926598150E-01 .58826345035
# eigenvalue -104.8678159 -10.5979934 -1.0663714
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 286.30823414 .98798300499E-02 -.26220313359E-02
# 67.027666303 .70377994951E-01 -.19839699543E-01
# 20.926626716 .25828048746 -.71238556218E-01
# 7.3310434925 .48277470234 -.15613806418
# 2.6964436979 .35754752595 -.57876757065E-01
# .67565658895 .33412047907E-01 .53227854050
# .19136617218 -.37923992444E-02 .59485854066
# eigenvalue -8.0619609 -.4987993
# occupation 3 * 2.0000000 3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 11s7p (uncontracted) <---
# SCF energy is -459.4435040439 a.u. (virial theorem = 2.000000003)
# derived from Huzinaga, 11s7p, E(2P)=-459.43839
# Huzinaga default contraction -459.417170
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 64129.274 -.57094303E-03 -.15931919E-03 -.48230913E-04
# 9618.9582 -.44069557E-02 -.12489572E-02 -.37702029E-03
# 2189.4776 -.22626946E-01 -.63585083E-02 -.19302259E-02
# 619.78672 -.87551132E-01 -.26137377E-01 -.79102625E-02
# 201.65385 -.25075205 -.79249669E-01 -.24413770E-01
# 72.215048 -.44181130 -.18963694 -.59116911E-01
# 27.280177 -.31905564 -.18097575 -.61197638E-01
# 6.8843790 -.31018103E-01 .47728534 .20129510
# 2.6543859 .72282635E-02 .63906158 .42223940
# .54004089 -.20760744E-02 .46893833E-01 -.62334776
# .19622694 .87787950E-03 -.10800212E-01 -.57374582
# eigenvalue -104.8759132 -10.5992072 -1.0665025
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 286.28213 -.98813416E-02 .26225337E-02
# 67.024467 -.70379850E-01 .19840851E-01
# 20.926690 -.25828247 .71241950E-01
# 7.3306981 -.48282989 .15616129
# 2.6960961 -.35750648 .57838758E-01
# .67552120 -.33388136E-01 -.53247333
# .19130675 .37891601E-02 -.59467734
# eigenvalue -8.0623670 -.4988855
# occupation 3 *2.0000000 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 12s9p (uncontracted) <---
# SCF energy is -459.4743676275 a.u. (virial theorem = 1.999999999)
# derived from Huzinaga, 12s9p, E(2P)=-459.47406
# Huzinaga default contraction -459.471588
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 128308.04 -.24016673E-03 .67614305E-04 .20418709E-04
# 19234.214 -.18631796E-02 .51966784E-03 .15766627E-03
# 4377.9410 -.96664168E-02 .27531159E-02 .83019373E-03
# 1239.8629 -.39199771E-01 .11120493E-01 .33891202E-02
# 404.36619 -.12583100 .38552602E-01 .11664788E-01
# 145.80997 -.29947724 .99528732E-01 .30977909E-01
# 56.802018 -.42224181 .20153391 .63018867E-01
# 23.214825 -.23702067 .13025890 .46005925E-01
# 6.6447434 -.19087490E-01 -.50938358 -.21928893
# 2.5753355 .33208096E-02 -.61081667 -.40894883
# .53693822 -.92142048E-03 -.42176112E-01 .63921893
# .19377039 .39295901E-03 .92493121E-02 .56165576
# eigenvalue -104.8821014 -10.6054342 -1.0717356
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 661.16978 -.24167681E-02 .65538662E-03
# 156.37946 -.19292140E-01 .52155918E-02
# 49.857926 -.88771875E-01 .24764768E-01
# 18.390357 -.25606139 .72834524E-01
# 2.9227332 -.35035480 .94824067E-01
# 7.2375640 -.43646904 .13386838
# 1.0223059 -.58586209E-01 -.26209775
# .38214228 .45775570E-02 -.56397113
# .13040929 -.22665932E-02 -.34202046
# eigenvalue -8.0704237 -.5053848
# occupation 3 *2.0000000 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 13s10p (uncontracted) <---
# SCF energy is -459.4788055320 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 203369.56863 .13519720432E-03 -.37858794208E-04 .11476920756E-04
# 30476.818106 .10490805245E-02 -.29493389163E-03 .88883988652E-04
# 6936.0746484 .54782474635E-02 -.15382940535E-02 .46780294458E-03
# 1963.8776067 .22548130850E-01 -.64402967904E-02 .19377812747E-02
# 640.05915673 .76185964184E-01 -.22270569496E-01 .68234237949E-02
# 230.36831112 .20372595936 -.65125364271E-01 .19706585984E-01
# 89.136321762 .38099634656 -.14501062541 .46007431942E-01
# 36.293733243 .36480163125 -.21312078495 .66988312705E-01
# 14.803569016 .95866313512E-01 .38265054838E-02 .49490971237E-02
# 5.7790976475 -.25944485988E-04 .57409095671 -.26665610620
# 2.3533672469 .13697742631E-02 .51930667534 -.36047184904
# .53592417707 -.34580732813E-03 .31463282407E-01 .65901630094
# .19092483973 .10854729432E-03 -.57923948930E-02 .55028147220
# eigenvalue -104.8831964 -10.6066609 -1.0721874
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1109.0324349 .99595596421E-03 -.26653555043E-03
# 262.83044701 .82972461433E-02 -.22636906670E-02
# 84.563266652 .41403771245E-01 -.11245365486E-01
# 31.661267344 .14012723498 -.39820463375E-01
# 12.914000252 .31155274774 -.89185348267E-01
# 2.3643450454 .25537970712 -.41687632175E-01
# 5.4748732936 .42048970253 -.13479560769
# .86952163828 .31610732640E-01 .33097461965
# .33043755975 -.14912541434E-02 .54326797001
# .11786094216 .12169130380E-02 .28304316172
# eigenvalue -8.0714701 -.5058317
# occupation 3 * 2.0000000 3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 14s11p <---
# SCF energy is -459.4806058648 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 355032.84725 -.67416715478E-04 .18885253279E-04 -.56992526068E-05
# 53190.431691 -.52359089603E-03 .14702804965E-03 -.44637949471E-04
# 12105.233980 -.27434977411E-02 .76969512861E-03 -.23169929298E-03
# 3428.0281813 -.11422769710E-01 .32370987517E-02 -.98636188415E-03
# 1117.8168068 -.39908289175E-01 .11458636022E-01 -.34459339913E-02
# 403.04166513 -.11618490326 .35159602748E-01 -.10821677076E-01
# 156.57535351 -.26471231930 .88535092274E-01 -.26864034344E-01
# 64.302790024 -.39885836975 .17406054887 -.56106078143E-01
# 27.167121975 -.28011740545 .17720337387 -.55873615963E-01
# 9.7189323385 -.41787412475E-01 -.18493225375 .58452524506E-01
# 4.4429202798 .65854790259E-02 -.59830260440 .32497438397
# 1.9977723736 -.26044199592E-02 -.36030707807 .25661877964
# .52744034567 .63292762550E-03 -.18763342923E-01 -.68572109510
# .18662206941 -.19080662273E-03 .24017186215E-02 -.52962610142
# eigenvalue -104.8838117 -10.6070798 -1.0724596
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1683.2558598 .48391768857E-03 .13094471330E-03
# 398.98582632 .41397714674E-02 .11138966303E-02
# 128.98233972 .21646348610E-01 .59203976482E-02
# 48.636314884 .80184658122E-01 .22127928120E-01
# 20.147199174 .20920605408 .60245091702E-01
# 3.9239708858 .37062283287 .12226876901
# 8.7700478718 .36365174489 .10650862499
# 1.7718127184 .14705769934 -.37742163102E-01
# .72095507552 .11077856773E-01 -.38599847651
# .28372535052 .10959517409E-02 -.50686585154
# .10617727263 .35738849016E-03 -.22719459535
# eigenvalue -8.0718315 -.5060831
# occupation 3 *2.0000000 3 *1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 15s12p (uncontracted) <---
# SCF energy is -459.4813435423 a.u. (virial theorem = 2.000000000)
# H. Horn, Oct. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 473291.27831 -.47069470592E-04 -.13206155078E-04 -.39976618133E-05
# 70899.529718 -.36580907744E-03 -.10244531107E-03 -.30972460252E-04
# 16135.358627 -.19179106807E-02 -.53961350825E-03 -.16347067766E-03
# 4569.5086977 -.80219969484E-02 -.22580715851E-02 -.68266057338E-03
# 1490.2025896 -.28319519573E-01 -.81241927765E-02 -.24670721812E-02
# 537.53183316 -.85002358155E-01 -.25077518347E-01 -.76099888213E-02
# 209.12297856 -.20675818006 -.66859899083E-01 -.20555786713E-01
# 86.225453987 -.36199321286 -.13930368608 -.43327142495E-01
# 37.176721419 -.34531005898 -.19923275556 -.65218522984E-01
# 16.358976744 -.10928410372 -.30294478666E-01 -.93022851327E-02
# 6.4747572404 -.42353254502E-02 .48644599466 .19815023209
# 2.7581921486 -.84265850643E-03 .57272913750 .40823507224
# 1.0383740551 .27092915778E-03 .86872352576E-01 -.46646258750E-01
# .44437983526 -.95471742685E-04 -.67331952946E-02 -.73048062727
# .16542296984 .37283906120E-04 .20988112065E-02 -.41126399090
# eigenvalue -104.8840775 -10.6072547 -1.0727784
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2509.0535788 -.24208982234E-03 .65270809436E-04
# 594.56275453 -.21051427900E-02 .56765927079E-03
# 192.72533408 -.11418198396E-01 .31002747015E-02
# 73.081072103 -.44907421050E-01 .12320879205E-01
# 30.521727388 -.13184842681 .37181643937E-01
# 13.530274014 -.27465836938 .79584026918E-01
# 2.8543379490 -.28907195057 .84601082593E-01
# 6.1675635823 -.38333718795 .11749674804
# 1.2703811524 -.68964347714E-01 -.14360851635
# .55936072016 -.11061878765E-02 -.42330646376
# .23341549153 -.18477779189E-02 -.44331118710
# .92989883876E-01 -.88562326873E-05 -.16534644042
# eigenvalue -8.0720447 -.5062984
# occupation 3 * 2.0000000 3 * 1.6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cl(2P) 17s12p (uncontracted) <---
# SCF energy is -459.4818280009 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1464486.8913 .11478257194E-04 .32162801285E-05 .97239069407E-06
# 219311.08118 .89234299775E-04 .25032224190E-04 .75808669515E-05
# 49909.480986 .46911086186E-03 .13146478878E-03 .39718465075E-04
# 14136.135191 .19762446133E-02 .55575002539E-03 .16846863699E-03
# 4611.3879233 .71419937783E-02 .20123493938E-02 .60780011958E-03
# 1664.5210839 .22753219445E-01 .65048384218E-02 .19766798470E-02
# 648.97492374 .63959782953E-01 .18728641083E-01 .56713257323E-02
# 268.83478421 .15331059238 .48007920800E-01 .14735989716E-01
# 116.83041835 .28986952417 .10306323292 .31733949149E-01
# 52.704804529 .36348071452 .17286171784 .55569004408E-01
# 24.164751660 .21854654912 .14470881768 .47264053623E-01
# 9.8896423203 .31671108829E-01 -.17957101894 -.63352875384E-01
# 4.6146024914 -.25578069997E-02 -.57038798321 -.28318685877
# 2.1324685426 .15573820881E-02 -.38551255867 -.31742718818
# .75320860164 -.58124820698E-03 -.33675995472E-01 .31388832868
# .33676302075 .26638984314E-03 .43910371603E-02 .66494210201
# .13845347706 -.78633852331E-04 -.14178904349E-02 .25989712419
# eigenvalue -104.8843196 -10.6073995 -1.0728531
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2507.0476534 -.24242618410E-03 -.65363152762E-04
# 594.08957044 -.21079961749E-02 -.56841722566E-03
# 192.57277919 -.11432693869E-01 -.31043088825E-02
# 73.024315623 -.44956698060E-01 -.12334276936E-01
# 30.498422933 -.13197476145 -.37219643748E-01
# 13.517687517 -.27493639225 -.79663018166E-01
# 2.8508960810 -.28871943885 -.84355612813E-01
# 6.1603434954 -.38347236372 -.11757039418
# 1.2685719279 -.68737100280E-01 .14389832521
# .55940467886 -.10720890064E-02 .42252495118
# .23364878966 -.18551842342E-02 .44351523799
# .92979247721E-01 -.84212983925E-05 .16563454598
# eigenvalue -8.0721369 -.5063481
# occupation 3 * 2.0000000 3 * 1.6666667
##############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2P(DZ) basis=cl DZ
$ehtao
*
2P(DZ) ehtdata (4d20.14)
# SCF energy is -459.4338276452 a.u.
#
1 s eigenvalue=-.10487598961575D+03 nsaos=6
.37314139705779D+00 .70084996206438D+00 .26832911013659D-01-.74859306667440D-02
.21791530564408D-02-.86647797111483D-03
2 s eigenvalue=-.10598689243062D+02 nsaos=6
.11302100458101D+00 .33516804383092D+00-.55028584505558D+00-.55884031504767D+00
-.36840198182888D-01 .71203554762232D-02
3 s eigenvalue=-.10656788607094D+01 nsaos=6
.34376167732526D-01 .10791314148930D+00-.23787712509686D+00-.39184538090137D+00
.63134299679841D+00 .57807317351281D+00
1 p eigenvalue=-.80636426881117D+01 nsaos=4
-.72097222518534D+00-.36356876147243D+00-.35731475244404D-01 .37136376722339D-02
2 p eigenvalue=-.49763058927430D+00 nsaos=4
-.21285754850014D+00-.79487640294721D-01 .51856808710722D+00 .61684897352824D+00
$end
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