|
|
The text file is also avilable here
# RCS #####################################################################
# $Id: n,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: n,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:20:05 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 13:57:37 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:42 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR NITROGEN
# (fully optimized)
#
###############################################################################
# HF limit : E(4S) = -54.400934 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for N(4S) in symmetry I:
# a = 1 b = 2
###############################################################################
#
*
n SV
# n (7s4p) / [3s2p] {511/31}
# SCF energy is -54.3329250250 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Nov. 91
*
5 s
1712.8415853 -.53934125305E-02
257.64812677 -.40221581118E-01
58.458245853 -.17931144990
16.198367905 -.46376317823
5.0052600809 -.44171422662
1 s
.58731856571 1.0000000000
1 s
.18764592253 1.0000000000
3 p
13.571470233 -.40072398852E-01
2.9257372874 -.21807045028
.79927750754 -.51294466049
1 p
.21954348034 1.0000000000
*
n SVP
*
-> n SV
-> n P
*
n DZ
# n (8s4p) / [4s2p] {5111/31}
# SCF energy is -54.3794821043 a.u. (virial theorem = 2.000000003)
# H. Horn, Aug. 91
*
5 s
5071.9892 .17067238E-02
761.41791 .13087696E-01
173.18418 .65098252E-01
48.670390 .23051603
15.331448 .53300474
1 s
5.0186710 1.0000000
1 s
.83554772 1.0000000
1 s
.24626814 1.0000000
3 p
13.550722 .40630840E-01
2.9178682 .22085799
.79831252 .51860142
1 p
.21900125 1.0000000
*
n DZP
*
-> n DZ
-> n P
*
n TZ
# n (10s6p) / [6s3p] {511111/411}
# SCF energy is -54.3988903986 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Feb. 92
*
5 s
11913.416756 -.52297017365E-03
1786.7213834 -.40428404036E-02
406.59012834 -.20772715125E-01
114.92525065 -.81183137849E-01
37.105883422 -.23871497395
1 s
12.971676198 1.0000000000
1 s
4.7302291164 1.0000000000
1 s
1.2525184258 1.0000000000
1 s
.51260071231 1.0000000000
1 s
.17939714002 1.0000000000
4 p
49.218758392 .55526953476E-02
11.348935304 .38054617957E-01
3.4285088246 .14941412242
1.1799512559 .34898187368
1 p
.41726122577 1.0000000000
1 p
.14295131280 1.0000000000
*
n TZP
*
-> n TZ
-> n P
*
n P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
1 d
1.00 1.00
*
n (6s3p)[3s2p]
# n (6s3p) / [3s2p] {411/21}
# SCF energy is -54.27179287583 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Nov. 91
*
4 s
1826.4762410 -.58342960338E-02
274.67901743 -.43621994325E-01
62.273492941 -.19677746877
17.141698186 -.52943054674
1 s
5.1342950670 1.0000000000
1 s
.42353488165 1.0000000000
2 p
6.1497165068 -.11678870026
1.2673265660 -.47146420508
1 p
.29455195846 1.0000000000
*
n (7s3p)[3s2p]
# n (7s3p) / [3s2p] {511/21}
# SCF energy is -54.2992380113 a.u. (virial theorem = 1.999999992)
# A. Schaefer, Nov. 91
*
5 s
1715.4008272 .53308737834E-02
258.03219709 .39758005987E-01
58.545572168 .17729492987
16.224724226 .45881978662
5.0142512277 .43783112412
1 s
.59100372723 1.0000000000
1 s
.19030798750 1.0000000000
2 p
6.1312055597 -.11658497998
1.2633235027 -.47150618933
1 p
.29312866834 1.0000000000
*
n (8s4p)[3s2p]
# n (8s4p) / [3s2p] {611/31}
# SCF energy is -54.3449634602 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Nov. 91
*
6 s
4158.5531355 .18164921736E-02
624.49088129 .13886660817E-01
142.06751062 .68165617722E-01
39.974437946 .23109497887
12.735122744 .47493635155
4.3719643424 .36041341979
1 s
.58161678161 1.0000000000
1 s
.18313659647 1.0000000000
3 p
13.569753714 .40214953102E-01
2.9254812621 .21883453817
.79917417105 .51468828494
1 p
.21949328338 1.0000000000
*
n (9s5p)[4s3p]
# n (9s5p) / [4s3p] {6111/311}
# SCF energy is -54.38925397045 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Nov. 91
*
6 s
13579.109654 -.58582961681E-03
2036.2730225 -.45323199699E-02
463.32847433 -.23367761986E-01
130.85458115 -.92532623307E-01
42.032113578 -.28363732999
14.354280092 -.61121795938
1 s
4.8913815923 1.0000000000
1 s
.84054566036 1.0000000000
1 s
.24652230617 1.0000000000
3 p
26.670629781 -.15256004440E-01
5.9608995265 -.95414711646E-01
1.7443534808 -.31120692164
1 p
.55617042596 1.0000000000
1 p
.17341225857 1.0000000000
*
n (9s5p)[5s3p]
# n (9s5p) / [5s3p] {51111/311}
# SCF energy is -54.3956837255 a.u. (virial theorem = 2.000000041)
# H. Horn, Aug. 91
*
5 s
9810.2727 .67554081E-03
1471.5960 .52153997E-02
334.91466 .26646439E-01
94.719966 .10208185
30.669446 .28439816
1 s
10.819554 1.0000000
1 s
3.9873030 1.0000000
1 s
.74483341 1.0000000
1 s
.22470175 1.0000000
3 p
26.671642 .14641725E-01
5.9564688 .91683358E-01
1.7441906 .29842148
1 p
.55633974 1.0000000
1 p
.17316055 1.0000000
*
n (11s7p)[6s4p]
# n (11s7p) / [6s4p] {611111/4111}
# SCF energy is -54.4000231625 a.u. (virial theorem = 1.999999991)
# A. Schaefer, Feb. 92
*
6 s
28016.087941 -.20323525613E-03
4198.9694872 -.15765548301E-02
955.56746075 -.82143938903E-02
270.38975280 -.33626277084E-01
87.788106660 -.11203841114
31.084483565 -.29340180765
1 s
11.526130799 1.0000000000
1 s
4.3535263849 1.0000000000
1 s
1.0998464497 1.0000000000
1 s
.45209222186 1.0000000000
1 s
.16642497078 1.0000000000
4 p
87.209673567 -.21632883267E-02
20.480698373 -.16082754523E-01
6.3467619054 -.69598035657E-01
2.2622505501 -.20318433600
1 p
.86156976645 1.0000000000
1 p
.32970952761 1.0000000000
1 p
.12209873543 1.0000000000
*
n (13s8p)[8s5p]
# n (13s8p) / [8s5p] {61111111/41111}
# SCF energy is -54.4008073560 a.u. (virial theorem = 2.000000011)
# H. Horn, Okt. 91
*
6 s
95630.809458 .39129041122E-04
14346.174993 .30348704654E-03
3266.3047300 .15925207109E-02
924.88374404 .66721442190E-02
301.54244566 .23685431267E-01
108.67405548 .72006080996E-01
1 s
42.151647513 1.0000000000
1 s
17.271131247 1.0000000000
1 s
7.3970846393 1.0000000000
1 s
3.2275502735 1.0000000000
1 s
1.0161595792 1.0000000000
1 s
.39701717315 1.0000000000
1 s
.15141804208 1.0000000000
4 p
150.08215509 -.86121513977E-03
35.506802570 -.68454602866E-02
11.248290053 -.31771643823E-01
4.0898739977 -.10526381113
1 p
1.6217042186 1.0000000000
1 p
.66395886412 1.0000000000
1 p
.27071801628 1.0000000000
1 p
.10678108767 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 6s3p (uncontracted) <---
# SCF energy is -54.2832845859 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 8s4p E(4S)=-54.28328003477
# A. Schaefer, Nov. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1483.8231588 -.66162100911E-02 .13810573112E-02
# 223.52169779 -.48625962211E-01 .11302988384E-01
# 50.945646529 -.20956578922 .44516078784E-01
# 14.341874054 -.48138869286 .15967452786
# 4.5614628065 -.39562291086 .11873776641
# .41814156986 -.13627280565E-01 -1.0412929502
# eigenvalue -15.6203589 -.9033902
# occupation 2.0000000 2.0000000
# 2p
# 6.1397918389 -.11599985411
# 1.2660123134 -.46772582272
# .29427007922 -.61985602243
# eigenvalue -.5361277
# occupation 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 7s3p (uncontracted) <---
# SCF energy is -54.3398403852 a.u. (virial theorem = 2.000000001)
# derived from Huzinaga 8s4p E(4S)=-54.33983107167
# A. Schaefer, Nov. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1761.3350072 .53461263618E-02 .11726067882E-02
# 264.93799060 .39831237024E-01 .90251678464E-02
# 60.130508911 .17777786964 .41196951416E-01
# 16.673356817 .45847340701 .13235741756
# 5.1223105977 .44652779160 .19142032496
# .78090577274 .35015115966E-01 -.50375869494
# .23732689870 -.91811236234E-02 -.61785694559
# eigenvalue -15.6245410 -.9384651
# occupation 2.0000000 2.0000000
# 2p
# 6.1204708971 -.11608563740
# 1.2598869022 -.47027659728
# .29131972739 -.61817252877
# eigenvalue -.5483414
# occupation 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 7s4p (uncontracted) <---
# SCF energy is -54.3733789199 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Nov. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1759.1641884 -.53534865215E-02 .11737051802E-02
# 264.61297144 -.39882509485E-01 .90377749350E-02
# 60.057331899 -.17796766892 .41213907670E-01
# 16.651218008 -.45873011799 .13251614320
# 5.1142478926 -.44625547736 .19093983971
# .77349135064 -.34839519205E-01 -.51071214831
# .23503320966 .92024180616E-02 -.61096880039
# eigenvalue -15.6200115 -.9417874
# occupation 2.0000000 2.0000000
# 2p
# 13.542858829 -.39926510141E-01
# 2.9164692801 -.21709658646
# .79734998171 -.51001831174
# .21862625832 -.46250898116
# eigenvalue -.5619654
# occupation 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 8s4p (uncontracted) <---
# SCF energy is -54.3850447968 a.u. (virial theorem = 2.000000001)
# derived from Huzinaga 8s4p E(4S)=-54.38493035152
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 4231.5215606 .18003148301E-02 .40032346347E-03
# 635.48014327 .13772781927E-01 .30092860898E-02
# 144.62290131 .67395863481E-01 .15603353749E-01
# 40.749218437 .22803223615 .53728445824E-01
# 13.017705984 .46322110615 .14607530958
# 4.4460389155 .36195890806 .15969194126
# .76069717242 .23634218535E-01 -.53305536765
# .22912020144 -.53660511838E-02 -.59334372323
# eigenvalue -15.6260729 -.9420940
# occupation 2.0000000 2.0000000
# 2p
# 13.543883398 .39929905262E-01
# 2.9170996647 .21710434204
# .79743480218 .51019927168
# .21857042624 .46235860157
# eigenvalue -.5622361
# occupation 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 9s5p (uncontracted) <---
# SCF energy is -54.3958852335 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 9s5p E(4S)=-54.39547264727
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 9155.4767788 -.68914646267E-03 .15045918840E-03
# 1373.5822980 -.53099885517E-02 .11906125414E-02
# 312.72551888 -.27077513437E-01 .59208977138E-02
# 88.545931663 -.10231905676 .24320982303E-01
# 28.756068391 -.27800416910 .67261299712E-01
# 10.245899468 -.44952883535 .15809686951
# 3.8442417476 -.27921558792 .12242154819
# .74649707374 -.15534542229E-01 -.54938139585
# .22474517076 .28938940761E-02 -.57849249156
# eigenvalue -15.6276583 -.9436627
# occupation 2.0000000 2.0000000
# 2p
# 26.666850584 -.14637091717E-01
# 5.9556702029 -.91646929705E-01
# 1.7439780226 -.29827680958
# .55629124929 -.49757298328
# .17314722202 -.33832118439
# eigenvalue -.5657818
# occupation 3 * 1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 10s6p (uncontracted) <---
# SCF energy is -54.3990974173 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 10s6p E(4S)=-54.398925
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 11299.181 -.52993989E-03 -.11676555E-03
# 1694.6941 -.40944997E-02 -.90579320E-03
# 385.68171 -.20997541E-01 -.46728240E-02
# 109.08598 -.81404677E-01 -.18695991E-01
# 35.336131 -.23394247 -.57568016E-01
# 12.482232 -.43367277 -.13245163
# 4.6236177 -.34621444 -.17195593
# 1.2782304 -.40529392E-01 .15716504
# .50689865 .85164446E-02 .59964166
# .17764727 -.23860077E-02 .38274151
# eigenvalue -15.6282247 -.9449870
# occupation 2.0000000 2.0000000
# 2p
# 49.219303 .55513114E-02
# 11.348471 .38052558E-01
# 3.4283752 .14937516
# 1.1800106 .34889664
# .41725494 .45825128
# .14293366 .24518123
# eigenvalue -.5671616
# occupation 3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 11s7p (uncontracted) <---
# SCF energy is -54.4003327709 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(4S)=-54.400122
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 23785.347 -.20933852E-03 .46238059E-04
# 3565.2808 -.16234484E-02 .35702563E-03
# 811.42259 -.84364587E-02 .18777692E-02
# 229.71770 -.34258228E-01 .76458877E-02
# 74.792971 -.11095024 .26070611E-01
# 26.775996 -.27136734 .68504980E-01
# 10.223321 -.42518939 .14189567
# 4.0270046 -.28103960 .14588915
# 1.1171816 -.25958353E-01 -.23882956
# .44109733 .54761133E-02 -.59095726
# .16267774 -.16636661E-02 -.31657019
# eigenvalue -15.6287711 -.9452027
# occupation 2.0000000 2.0000000
# 2p
# 87.208377 -.21589418E-02
# 20.478941 -.16051188E-01
# 6.3465679 -.69461282E-01
# 2.2620433 -.20276996
# .86164021 -.37251856
# .32973931 -.40670305
# .12207998 -.17775972
# eigenvalue -.5674521
# occupation 3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 13s8p (uncontracted) <---
# SCF energy is -54.4008112061 a.u. (virial theorem = 2.000000000)
# derived from van Duijneveldt E(4S)=-54.400790
# Lit.: F.B. van Duijneveldt, IBM Technical Research Report RJ
# 945 (#16437), December 1971 {p.46}
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 90865.522374 .39257887368E-04 .86687570266E-05
# 13611.295500 .30513316455E-03 .67055457884E-04
# 3097.7145488 .16000560446E-02 .35460974460E-03
# 877.33731364 .66982937306E-02 .14752458077E-02
# 286.18132553 .23690078765E-01 .53371485860E-02
# 103.27670302 .71455405268E-01 .16259287435E-01
# 40.189874307 .17632774876 .43504129090E-01
# 16.553351086 .32677592815 .89598064612E-01
# 7.1377725370 .36894258019 .14920555310
# 3.1411398718 .16858012909 .89090044680E-01
# 1.0107655477 .11398219024E-01 -.30537928877
# .39465976694 -.11928857761E-02 -.57926646248
# .15079524167 .53931744687E-03 -.26485606478
# eigenvalue -15.6289996 -.9452785
# occupation 2.0000000 2.0000000
# 2p
# 150.06048202 -.86110315449E-03
# 35.503153646 -.68468213668E-02
# 11.250836568 -.31760032291E-01
# 4.0898484962 -.10532989760
# 1.6211860972 -.24520091367
# .66382175723 -.37614578548
# .27074073739 -.35296890849
# .10681132938 -.12927492580
# eigenvalue -.5675426
# occupation 3 *1.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> N(4S) 15s10p (uncontracted) <---
# SCF energy is -54.4009141100 a.u. (virial theorem = 1.999999986)
# H.Horn Karlsruhe Friday, 13.September 1991
###############################################################################
# exponents coefficients
# 1s 2s
# 235408.84086 .11946476075E-04 .26320665236E-05
# 35301.176835 .92680591022E-04 .20434614250E-04
# 8039.5090911 .48722128570E-03 .10737108419E-03
# 2274.4520184 .20575182491E-02 .45459661554E-03
# 740.76308256 .74389529605E-02 .16475767935E-02
# 267.26521718 .23602516629E-01 .52916129043E-02
# 104.29182764 .65628659443E-01 .15042213811E-01
# 43.195819984 .15489781800 .37575536380E-01
# 18.688960509 .28913109405 .78419596752E-01
# 8.3572185704 .36406242850 .13091455995
# 3.7888759553 .21898838026 .12613748122
# 1.5258056965 .29496122309E-01 -.89601430955E-01
# .69263420485 -.19595513259E-02 -.41715675381
# .29688577761 .13746534992E-02 -.48588144673
# .12550144665 -.18478193448E-03 -.15820328622
# eigenvalue -15.6290477 -.9453190
# occupation 2.0000000 2.0000000
# 2p
# 419.80903617 .14640614450E-03
# 99.236752790 .12635277086E-02
# 32.143678867 .66203247306E-02
# 12.104605654 .24917386141E-01
# 4.9665841220 .74284371776E-01
# 2.1680032209 .17272559434
# .97772326279 .29206127419
# .44312064276 .34883944484
# .19901643776 .25771652518
# .86422684455E-01 .70483813256E-01
# eigenvalue -.5675837
# occupation 3 *1.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
4S(DZ) basis=n DZ
$ehtao
*
4S(DZ) ehtdata (4d20.14)
# SCF energy is -54.3794821043 a.u.
#
1 s eigenvalue=-.15627661467924D+02 nsaos=4
.64235545007608D+00 .42195270076726D+00 .36230629618247D-01-.88591129932184D-02
2 s eigenvalue=-.93954085585860D+00 nsaos=4
.16410600959350D+00 .20568905072163D+00-.47629459717937D+00-.65387565531138D+00
1 p eigenvalue=-.56226391315869D+00 nsaos=2
.67705984229696D+00 .46277852066535D+00
$end
back to up page
|
