|
karlsruhe
|
|
DOK.ps,
GENBAS,
GENBAS.html,
K2Cl,
README,
README.html,
TZV,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
h,
h.html,
he,
he.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
methane,
methane.html,
mg,
mg.html,
mn,
mn.html,
mop6,
n,
n.html,
na,
na.html,
ne,
ne.html,
neopentane,
neopentane.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
scf-ecp.data,
scf-svp.data,
se,
se.html,
si,
si.html,
ti,
ti.html,
turpac,
typescript,
v,
v.html,
xe,
xe.html,
zn,
zn.html,
zr,
zr.html
|
|
|
# RCS #####################################################################
# $Id: ar,v 1.5 1993/05/18 07:46:36 ansgar Exp $
# $Log: ar,v $
# Revision 1.5 1993/05/18 07:46:36 ansgar
# TZ basis with correct contraction pattern added
#
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:28:27 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:34:29 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:00:29 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR ARGON
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -526.81751 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
ar SV
# ar (10s7p) / [4s3p] {5311/511}
# SCF energy is -526.6233849100 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Jan. 92
*
5 s
11797.119765 .20214479973E-02
1774.3522753 .15139852688E-01
403.18875733 .68525400873E-01
113.24933999 .17762929207
34.835298193 .16496495001
3 s
58.614775042 -.10343394000
6.4922045078 .63133365899
2.7117014403 .54887572301
1 s
.54412974538 1.0000000000
1 s
.20517411136 1.0000000000
5 p
356.28707256 -.87321783271E-02
83.593132866 -.63680317444E-01
26.186704029 -.24311906886
9.2257275925 -.48956069653
3.3922754954 -.39229190040
1 p
.94740534010 1.0000000000
1 p
.25659135062 1.0000000000
*
ar SVP
*
-> ar SV
-> ar P
*
ar DZ
# ar (11s7p) / [6s4p] {521111/4111}
# SCF energy is -526.7581276401 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
*
5 s
63887.472828 .60679393769E-03
9583.7593589 .46860480499E-02
2181.7219111 .23961838135E-01
618.77695604 .91703485057E-01
203.66405413 .25031342024
2 s
75.133884493 .46264301013
29.523641372 .32094773202
1 s
7.0236865832 1.0000000000
1 s
2.8378923141 1.0000000000
1 s
.66753250636 1.0000000000
1 s
.23653398697 1.0000000000
4 p
332.06591997 .10101877593E-01
77.822111152 .72825457092E-01
24.336734690 .27064490355
8.5477344907 .51824787980
1 p
3.1621383978 1.0000000000
1 p
.85405481066 1.0000000000
1 p
.23833382586 1.0000000000
*
ar DZP
*
-> ar DZ
-> ar P
*
ar TZ
# ar (12s9p) / [7s5p] {5121111/51111}
# SCF energy is -526.8056097367 a.u. (virial theorem = 2.000000000)
# A. Schaefer, April 93
*
5 s
132594.74255 .25484115161E-03
19877.210051 .19753348790E-02
4523.0525989 .10262456947E-01
1278.8031045 .41648674748E-01
414.25618940 .13513377050
1 s
147.24194110 1.0000000000
2 s
56.826155381 .45141632881
23.604085976 .20758832418
1 s
7.2524952042 1.0000000000
1 s
2.8892979871 1.0000000000
1 s
.65887982702 1.0000000000
1 s
.23439561082 1.0000000000
5 p
828.33969804 .21773039337E-02
196.06510758 .17597443242E-01
62.681227585 .82905921393E-01
23.225077844 .24934102921
9.2167815494 .45327280638
1 p
3.7595532955 1.0000000000
1 p
1.4316785909 1.0000000000
1 p
.51298266102 1.0000000000
1 p
.16821486947 1.0000000000
*
ar TZP
*
-> ar TZ
-> ar P
*
ar P
# additional d-GTO, taken from the
# tzp basis set from hondo basis set library
*
1 3
.696 1.000
*
ar (12s9p)[7s5p]
# ar (12s9p) / [7s5p] {6111111/51111}
# SCF energy is -526.8026312056 a.u. (virial theorem = 1.999999999)
# H.Horn, Jan. 92
*
6 s
205548.76073 .23722871516E-03
30804.990715 .18409868306E-02
7010.1234672 .96083168182E-02
1983.2320936 .39582006354E-01
643.39482314 .13454466857
227.50424883 .36798160806
1 s
84.176354318 1.0000000000
1 s
31.732662395 1.0000000000
1 s
7.6998974624 1.0000000000
1 s
3.0496517880 1.0000000000
1 s
.65374704842 1.0000000000
1 s
.23588912541 1.0000000000
5 p
828.45520288 .23420010186E-02
196.08868311 .18930780152E-01
62.683653134 .89199702146E-01
23.226356268 .26822045697
9.2185828156 .48758992076
1 p
3.7602075788 1.0000000000
1 p
1.4318020129 1.0000000000
1 p
.51292759990 1.0000000000
1 p
.16821675773 1.0000000000
*
ar (13s10p)[8s6p]
# ar (13s10p) / [8s6p] {61111111/511111}
# SCF energy is -526.8121185291 a.u. (virial theorem = 1.999999999)
# H.Horn, Jan. 92
*
6 s
366043.60133 .13358650782E-03
54841.634802 .10376649398E-02
12479.937020 .54359276090E-02
3531.4569852 .22674056148E-01
1146.6873354 .79885723703E-01
407.21228170 .23883646749
1 s
153.24832550 1.0000000000
1 s
60.818535249 1.0000000000
1 s
25.210846143 1.0000000000
1 s
7.6656024865 1.0000000000
1 s
2.9988512412 1.0000000000
1 s
.64980592248 1.0000000000
1 s
.23355562489 1.0000000000
5 p
1344.4034156 -.10190050435E-02
318.62796005 -.85558510118E-02
102.63368288 -.43222387694E-01
38.482326106 -.14989824180
15.728844150 -.34511157928
1 p
6.6786866418 1.0000000000
1 p
2.8865978646 1.0000000000
1 p
1.0495647174 1.0000000000
1 p
.40005853350 1.0000000000
1 p
.14216906123 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Ar(1S) 11s7p <---
# SCF energy is -526.7712112914 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(1S)=-526.7649389 by reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 72649.132684 .56421609296E-03 -.15949418189E-03 -.49892880829E-04
# 10896.843175 .43554346980E-02 -.12499535638E-02 -.38962307192E-03
# 2480.3083685 .22370042891E-01 -.63693059118E-02 -.19986900201E-02
# 702.10710524 .86658846329E-01 -.26190167125E-01 -.81826875169E-02
# 228.45328029 .24889960157 -.79730279253E-01 -.25413739027E-01
# 81.831214864 .44098282595 -.19133279820 -.61588943293E-01
# 30.931610132 .32185932515 -.18536382317 -.65224803574E-01
# 7.8980452709 .32174841467E-01 .47433296699 .21052736971
# 3.0881356996 -.76383732551E-02 .64135253965 .43540699920
# .65442357707 .21679016729E-02 .49131000629E-01 -.62676310727
# .23664301916 -.90100493278E-03 -.10514374831E-01 -.57937380634
# eigenvalue -118.6005358 -12.3125007 -1.2695839
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 323.28105426 .10044229860E-01 -.27648762796E-02
# 75.758439076 .71678936499E-01 -.20988125488E-01
# 23.702349937 .26317556145 -.75540098750E-01
# 8.3437468850 .48647131481 -.16488819380
# 3.1132325898 .34626805431 -.50207566195E-01
# .81050414891 .30622232129E-01 .54547214656
# .22994904056 -.41026652881E-02 .58130258050
# eigenvalue -9.5599840 -.5817622
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ar(1S) 12s9p <---
# SCF energy is -526.8088074615 a.u. (virial theorem = 2.000000001)
# derived from Huzinaga 12s9p E(1S)=-526.80830070 by reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 146055.57045 .23591560822E-03 .67266693561E-04 .20978771576E-04
# 21894.434862 .18302933772E-02 .51713581378E-03 .16214964134E-03
# 4983.4446422 .94979107557E-02 .27392913241E-02 .85280375270E-03
# 1411.3447003 .38546205902E-01 .11077109047E-01 .34903529991E-02
# 460.29919419 .12400837888 .38452406604E-01 .12008532996E-01
# 165.99560981 .29659748352 .99806813909E-01 .32153468471E-01
# 64.669057676 .42239004355 .20322753008 .65588965503E-01
# 26.427772926 .24145717151 .13549657896 .49900299028E-01
# 7.6278016887 .20051311224E-01 -.50725277297 -.22981736276
# 2.9957086362 -.36159779162E-02 -.61288430298 -.42111095360
# .65029916747 .97835210080E-03 -.44246651077E-01 .64291292321
# .23367770852 -.41243937336E-03 .89780508092E-02 .56703864067
# eigenvalue -118.6078319 -12.3199716 -1.2759837
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 759.61893146 .23815152315E-02 .67043204805E-03
# 179.72067162 .19093256964E-01 .53480512616E-02
# 57.374208414 .88305415380E-01 .25612632832E-01
# 21.208962963 .25645084882 .75749099213E-01
# 8.3842136207 .43838533683 .14100952535
# 3.4157848817 .34753708285 .93288577281E-01
# 1.2057763147 .56637438584E-01 -.28299942433
# .45244169768 -.52272348599E-02 -.56161645985
# .15488138991 .16389185629E-02 -.32562926786
# eigenvalue -9.5695273 -.5898426
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ar(1S) 13s10p <---
# SCF energy is -526.8137609615 a.u. (virial theorem = 1.999999999)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 232184.34083 .13231467648E-03 .37525822408E-04 -.11753796950E-04
# 34794.657918 .10267378104E-02 .29239974816E-03 -.91005183159E-04
# 7918.7505403 .53625424005E-02 .15248807387E-02 -.47923036588E-03
# 2242.1399630 .22082877973E-01 .63889990544E-02 -.19848962784E-02
# 730.78860427 .74731979086E-01 .22111296157E-01 -.70036726723E-02
# 263.08496252 .20055735700 .64893832966E-01 -.20273818408E-01
# 101.86442213 .37789993567 .14515899347 -.47669314084E-01
# 41.552549129 .36759186512 .21611779966 -.70131555918E-01
# 17.094506980 .10070374722 .34354553950E-02 -.83237799934E-02
# 6.6681364901 .51724930397E-03 -.57407066234 .28034493158
# 2.7409981834 .12594060890E-02 -.52249362697 .36990995784
# .64689227776 -.34298893428E-03 -.33279589625E-01 -.66474234638
# .22978468668 .99091384368E-04 .56070864335E-02 -.55322772924
# eigenvalue -118.6089994 -12.3212312 -1.2764961
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 1257.9431794 -.10029635663E-02 .27838393047E-03
# 298.13630445 -.83697380131E-02 .23681093488E-02
# 95.978099043 -.41906057943E-01 .11817237169E-01
# 35.979819695 -.14210040540 .41968668955E-01
# 14.705069382 -.31609373921 .94372477193E-01
# 6.2647076246 -.42170129457 .14147448271
# 2.7318136442 -.24616900046 .33377720795E-01
# 1.0295492955 -.28999575398E-01 -.34835253169
# .39296626895 .18217846509E-02 -.53770819947
# .14031774285 -.61293310884E-03 -.27007178389
# eigenvalue -9.5706116 -.5903564
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ar(1S) 15s12p <---
# SCF energy is -526.8167163760 a.u. (virial theorem = 1.999999999)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 551271.36124 .44927502366E-04 -.12768895036E-04 .39923251074E-05
# 82579.979599 .34918318169E-03 -.99030201898E-04 .30931817084E-04
# 18793.603762 .18309112499E-02 -.52186470760E-03 .16327051594E-03
# 5322.3829641 .76618405772E-02 -.21833720150E-02 .68202987927E-03
# 1735.7943827 .27081134666E-01 -.78674160399E-02 .24670031042E-02
# 626.20006837 .81565846399E-01 -.24323379649E-01 .76280770104E-02
# 243.72642332 .19987571508 -.65262334009E-01 .20715073828E-01
# 100.60836087 .35552633169 -.13710941490 .44094164296E-01
# 43.512854225 .35070556900 -.20138448833 .67985278250E-01
# 19.336809634 .12064698897 -.44627480853E-01 .15139198518E-01
# 7.5452518952 .60620823150E-02 .47923632828 -.20403673462
# 3.2346169053 .37367211377E-03 .58193372248 -.42575247023
# 1.2267045870 -.92481970874E-04 .91324861354E-01 .58250360375E-01
# .52677375475 .10717408801E-05 -.65106699516E-02 .73598096501
# .19678029796 -.16445784062E-04 .22255823536E-02 .40267619805
# eigenvalue -118.6099929 -12.3219140 -1.2772094
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2872.8216904 -.23972548748E-03 -.67070975446E-04
# 680.74215068 -.20873049741E-02 -.58324289915E-03
# 220.69703811 -.11353165704E-01 -.32001734314E-02
# 83.744147790 -.44846404581E-01 -.12760730830E-01
# 35.015348182 -.13223285188 -.38795443709E-01
# 15.550076569 -.27680246911 -.83435210472E-01
# 7.1123829575 -.38599619024 -.12417451738
# 3.3084364096 -.28530785005 -.82339780722E-01
# 1.4741831979 -.65192950261E-01 .16496335653
# .65340322850 -.14240778896E-03 .43199217466
# .27445125440 -.11305877950E-02 .42786584922
# .10971473038 .25125398194E-03 .15353712714
# eigenvalue -9.5712758 -.5909088
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ar(1S) 17s12p <---
# SCF energy is -526.8172377647 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1670462.3883 .11245990413E-04 -.31918933139E-05 -.99683976080E-06
# 250158.54741 .87428115798E-04 -.24839994890E-04 -.77707282504E-05
# 56930.049055 .45961641275E-03 -.13047212837E-03 -.40718446554E-04
# 16124.735693 .19363890742E-02 -.55149033010E-03 -.17269131275E-03
# 5260.0916155 .69994046497E-02 -.19977007848E-02 -.62328154669E-03
# 1898.6676813 .22312068196E-01 -.64588704513E-02 -.20275210310E-02
# 740.26524240 .62808077697E-01 -.18624721751E-01 -.58264903280E-02
# 306.66569892 .15101140997 -.47846568512E-01 -.15174717014E-01
# 133.29170888 .28713661177 -.10325897381 -.32863697134E-01
# 60.146819069 .36385490107 -.17431107614 -.57953166427E-01
# 27.598386728 .22301399785 -.14944322636 -.50602909418E-01
# 11.376291824 .33540271769E-01 .17309696641 .63165828750E-01
# 5.3517665054 -.27473373162E-02 .57163919589 .29740709470
# 2.4929662173 .16289660723E-02 .38915602800 .32607199060
# .90808005058 -.62625765694E-03 .35910719501E-01 -.32122987894
# .40357887564 .26866419143E-03 -.37611779348E-02 -.66993449050
# .16551106818 -.80387393945E-04 .13862763798E-02 -.25731896748
# eigenvalue -118.6102421 -12.3220674 -1.2772890
# occupation 2.0000000 2.0000000 2.0000000
# 2p 3p
# 2870.1943836 .24010435121E-03 -.67178683848E-04
# 680.13194297 .20904788665E-02 -.58411833749E-03
# 220.50156463 .11369316839E-01 -.32048310789E-02
# 83.671278267 .44901977398E-01 -.12776455937E-01
# 34.985579839 .13237156770 -.38838792843E-01
# 15.534570564 .27709277600 -.83521835114E-01
# 7.1036141250 .38613979646 -.12425535029
# 3.3041412511 .28492925372 -.82053161773E-01
# 1.4718652484 .64949769671E-01 .16537381601
# .65320167915 .11067828632E-03 .43129948750
# .27463416268 .11365966573E-02 .42792759643
# .10969057808 -.25202965618E-03 .15373579873
# eigenvalue -9.5713692 -.5909599
# occupation 3 * 2.0000000 3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=ar DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -526.7581276401 a.u.
#
1 s eigenvalue=-.11860061946308D+03 nsaos=6
-.37159217576976D+00-.70181212639134D+00-.27769474895351D-01 .80172619218039D-02
-.23240577140287D-02 .90147956115322D-03
2 s eigenvalue=-.12311928462509D+02 nsaos=6
-.11403588676153D+00-.34006899660183D+00 .55397192369697D+00 .55468943341997D+00
.38209325977456D-01-.66463880025736D-02
3 s eigenvalue=-.12684629858909D+01 nsaos=6
-.35838424784538D-01-.11342105840615D+00 .25198517180075D+00 .40097310290756D+00
-.63596445184128D+00-.58390913815760D+00
1 p eigenvalue=-.95613801854436D+01 nsaos=4
-.72981124409299D+00-.35268778926604D+00-.32936619804668D-01 .39930234986820D-02
2 p eigenvalue=-.58003682157152D+00 nsaos=4
.22457702537646D+00 .75185799959171D-01-.53105895989505D+00-.60580805076727D+00
$end
|
