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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: ne,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: ne,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 11:22:15 chris
# basissets SVP, DZP, TZP added
#
# Revision 1.1 1992/04/28 11:06:46 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR NEON
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -128.54710 a.u. (C. Froese Fischer, 1977)
###############################################################################
#
*
ne SV
# ne (7s4p) / [3s2p] {511/31}
# SCF energy is -128.37640681003 a.u. (virial theorem = 2.000000000)
# A.Schaefer, Jan. 92
*
5 s
3598.9736625 -.53259297003E-02
541.32073112 -.39817417969E-01
122.90450062 -.17914358188
34.216617022 -.46893582977
10.650584124 -.44782537577
1 s
1.3545953960 1.0000000000
1 s
.41919362639 1.0000000000
3 p
28.424053785 -.46031944795E-01
6.2822510953 -.23993183041
1.6978715079 -.50871724964
1 p
.43300700172 1.0000000000
*
ne SVP
*
-> ne SV
-> ne P
*
ne DZ
# ne (8s4p) / [4s2p] {5111/31}
# SCF energy is -128.4675279880 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
*
5 s
10880.939306 -.17016204009E-02
1633.3374648 -.13062531102E-01
371.49062178 -.65282334141E-01
104.45545964 -.23451307991
32.988575872 -.55500082895
1 s
10.820620157 1.0000000000
1 s
1.9072526872 1.0000000000
1 s
.54586681979 1.0000000000
3 p
28.391507535 .46446491393E-01
6.2702151539 .24193624405
1.6963316642 .51206996598
1 p
.43248286376 1.0000000000
*
ne DZP
*
-> ne DZ
-> ne P
*
ne TZ
# ne (10s6p) / [6s3p] {511111/411}
# SCF energy is -128.5408109343 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
*
5 s
25558.398320 -.50572691973E-03
3832.9404804 -.39112485853E-02
872.21073777 -.20134823525E-01
246.53755414 -.79223427275E-01
79.658394864 -.23675798479
1 s
27.919799646 1.0000000000
1 s
10.207131664 1.0000000000
1 s
2.7883186671 1.0000000000
1 s
1.1153994748 1.0000000000
1 s
.38234010539 1.0000000000
4 p
99.760966431 .65648661623E-02
23.167688953 .45958151534E-01
7.1133898669 .17349981025
2.4418574365 .36486075150
1 p
.83442063174 1.0000000000
1 p
.26639881093 1.0000000000
*
ne TZP
*
-> ne TZ
-> ne P
*
ne P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
1.888 1.000
*
ne (9s5p)[5s3p]
# ne (9s5p) / [5s3p] {51111/311}
# SCF energy is -128.5276822805 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
*
5 s
20266.932875 -.70907696416E-03
3040.1057052 -.54757667333E-02
691.88432623 -.28009944334E-01
195.72502767 -.10773027952
63.504970417 -.30196470673
1 s
22.539870013 1.0000000000
1 s
8.3797265683 1.0000000000
1 s
1.6614610241 1.0000000000
1 s
.48983648173 1.0000000000
3 p
54.756753059 -.17165407822E-01
12.440629882 -.10779792845
3.6819653959 -.32223698216
1 p
1.1443605965 1.0000000000
1 p
.33086161036 1.0000000000
*
ne (11s7p)[6s4p]
# ne (11s7p) / [6s4p] {611111/4111}
# SCF energy is -128.5445531091 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
*
6 s
61048.000120 -.19682029125E-03
9149.3065762 -.15271325720E-02
2082.0949756 -.79642292086E-02
589.11244268 -.32714379951E-01
191.21572973 -.11016605762
67.692869598 -.29510884991
1 s
25.107923933 1.0000000000
1 s
9.4812724488 1.0000000000
1 s
2.5044729033 1.0000000000
1 s
1.0074778194 1.0000000000
1 s
.35891189179 1.0000000000
4 p
174.99457842 -.25955698320E-02
41.183305817 -.19666923271E-01
12.905715328 -.85223009002E-01
4.6431715537 -.23091681754
1 p
1.7476880161 1.0000000000
1 p
.64323175890 1.0000000000
1 p
.22296740637 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 8s4p (uncontracted) <---
# SCF energy is -128.4817072860 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 8s4p E(1S)=-128.48052504 by reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 8781.6343025 -.17858393574E-02 .42353752382E-03
# 1318.8016878 -.13674003927E-01 .31791015126E-02
# 300.19293700 -.67064457694E-01 .16607492988E-01
# 84.732396626 -.22842790741 .57529161061E-01
# 27.249648921 -.46297753656 .15891326185
# 9.3958910787 -.35931476697 .15937364298
# 1.7096816130 -.25419690619E-01 -.54488965996
# .50164806296 .49656366891E-02 -.58799674198
# eigenvalue -32.7625067 -1.9182001
# occupation 2.0000000 2.0000000
# 2p
# 28.386432278 .46090318774E-01
# 6.2703232566 .24012778142
# 1.6953858943 .50862337307
# .43186665804 .45580067502
# eigenvalue -.8318294
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 9s5p <---
# SCF energy is -128.5282683986 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 18135.571486 -.72451669364E-03 .16857908982E-03
# 2720.9659792 -.55810730837E-02 .13343379524E-02
# 619.51654319 -.28457860667E-01 .66397868549E-02
# 175.47686647 -.10739718131 .27357681916E-01
# 57.133297969 -.28966746335 .75847969618E-01
# 20.538341094 -.44922629818 .17503351904
# 7.8363161326 -.25993530741 .10838696709
# 1.6547747705 -.15211227090E-01 -.56695857398
# .48754750047 .21339157592E-02 -.56547719838
# eigenvalue -32.7680768 -1.9251433
# occupation 2.0000000 2.0000000
# 2p
# 54.752198336 -.17127665597E-01
# 12.440014270 -.10755341634
# 3.6819084426 -.32148624569
# 1.1443688938 -.48479608882
# .33084439245 -.33318956642
# eigenvalue -.8445361
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 10s6p <---
# SCF energy is -128.5413027618 a.u. (virial theorem = 2.000000001)
# derived from hondo tz10s6p
# E(1S)=-128.540448 (contracted 62111 / 411),
# E(1S)=-128.540944 (uncontracted) by decontraction and reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 23889.581109 -.51363394284E-03 -.12053522439E-03
# 3582.9288168 -.39695804303E-02 -.93654056840E-03
# 815.40723262 -.20390224054E-01 -.48316681237E-02
# 230.66547899 -.79454964124E-01 -.19501914435E-01
# 74.828522411 -.23097465716 -.60779454442E-01
# 26.553247956 -.43228638533 -.14273970357
# 9.8880329322 -.34869043759 -.17690148935
# 2.8185338035 -.43501216736E-01 .18055659497
# 1.0957394534 .76891480100E-02 .60572825191
# .37686271747 -.23884764262E-02 .36221069998
# eigenvalue -32.7703709 -1.9291471
# occupation 2.0000000 2.0000000
# 2p
# 99.765324227 .65584852524E-02
# 23.168129079 .45919210241E-01
# 7.1135137326 .17333335648
# 2.4420700527 .36451769046
# .83446062725 .43811914305
# .26638073705 .24193948293
# eigenvalue -.8488494
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 11s7p <---
# SCF energy is -128.5452957793 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(1S)=-128.54475611 by reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 50074.803609 -.20395852257E-03 -.48014070195E-04
# 7505.7595480 -.15820455158E-02 -.37066872370E-03
# 1708.2380534 -.82257763318E-02 -.19520988792E-02
# 483.62708916 -.33482314340E-01 -.79650302771E-02
# 157.52273710 -.10911951027 -.27408232547E-01
# 56.515113068 -.26965194082 -.73080084204E-01
# 21.689099447 -.42432090990 -.15277550905
# 8.5950473525 -.28255799137 -.14745751086
# 2.4970656354 -.28354171759E-01 .25519720232
# .96713227437 .46723152834E-02 .59471121612
# .34704225458 -.16159620469E-02 .30465173627
# eigenvalue -32.7717221 -1.9299538
# occupation 2.0000000 2.0000000
# 2p
# 174.99435045 -.25791708764E-02
# 41.180874438 -.19543968326E-01
# 12.905326407 -.84688810335E-01
# 4.6428437269 -.22945893870
# 1.7478067876 -.37768419793
# .64332155155 -.38360836348
# .22295002475 -.17565352357
# eigenvalue -.8499180
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 13s9p <---
# SCF energy is -128.5468510471 a.u. (virial theorem = 2.000000000)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 181770.78571 .40768808613E-04 -.95911373390E-05
# 27228.485263 .31688009756E-03 -.74236129657E-04
# 6196.7260908 .16616705789E-02 -.39229437937E-03
# 1755.0099196 .69565220442E-02 -.16344504278E-02
# 572.44536814 .24609469684E-01 -.59116525560E-02
# 206.57763682 .74290074220E-01 -.18103737580E-01
# 80.424858200 .18335985001 -.48656644719E-01
# 33.191658455 .33604962919 -.10094498251
# 14.366176653 .36287907680 -.16109974700
# 6.3667398037 .15335055843 -.72559573967E-01
# 2.1830544981 .10711494982E-01 .33452479241
# .84532657321 -.28984874577E-03 .57282484016
# .31633780129 .44085240392E-03 .24617463151
# eigenvalue -32.7723227 -1.9303066
# occupation 2.0000000 2.0000000
# 2p
# 498.42744129 .43118637179E-03
# 118.14634713 .36202284267E-02
# 38.035430333 .18244039018E-01
# 14.183585074 .65141248209E-01
# 5.7863196168 .16707971708
# 2.4600769305 .29267974332
# 1.0421216163 .35370811451
# .42975513995 .28052716896
# .16886233227 .93738234817E-01
# eigenvalue -.8503373
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ne(1S) 15s10p <---
# SCF energy is -128.5470422103 a.u. (virial theorem = 2.000000001)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 497899.99574 -.11577142461E-04 .27178994693E-05
# 74562.185721 -.90006507744E-04 .21149894019E-04
# 16968.384999 -.47312030286E-03 .11109095954E-03
# 4806.0095027 -.19930701742E-02 .46938091670E-03
# 1567.7540000 -.71990553073E-02 .16989686948E-02
# 565.86748596 -.22910911475E-01 .54781553864E-02
# 220.57795446 -.64193033667E-01 .15697290506E-01
# 91.286691044 -.15305960128 .39765890744E-01
# 39.557471262 -.28832804503 .84185158366E-01
# 17.748356185 -.36423362773 .14081345380
# 8.0692018414 -.22047060039 .12667110057
# 3.2823714687 -.31364912938E-01 -.11315338997
# 1.4744532940 .13233682206E-02 -.43662502625
# .62792697657 -.14788278965E-02 -.46660422300
# .25968349850 .12970195003E-03 -.14331797572
# eigenvalue -32.7724138 -1.9303748
# occupation 2.0000000 2.0000000
# 2p
# 815.76937401 .18367799665E-03
# 193.35502390 .15843983852E-02
# 62.608863159 .84140448502E-02
# 23.612622839 .32191584965E-01
# 9.7641961397 .93933723032E-01
# 4.2817772730 .20047732271
# 1.9152348087 .30310094127
# .84774100839 .32975126000
# .36604504525 .23673091079
# .15100205188 .69122770736E-01
# eigenvalue -.8503927
# occupation 3 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=ne DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -128.4675279880 a.u.
#
1 s eigenvalue=-.32764308395892D+02 nsaos=4
.63236163902572D+00-.42880424090565D+00-.40679770363863D-01 .88415016185931D-02
2 s eigenvalue=-.19116441662836D+01 nsaos=4
.17335782816412D+00-.21525048244084D+00 .48134314295807D+00 .65660072662734D+00
1 p eigenvalue=-.83156614710041D+00 nsaos=2
.69606724185763D+00 .45599973426367D+00
$end
|
