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The text file is also avilable here
# RCS #####################################################################
# $Id: ga,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: ga,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:06:08 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:06:20 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR GALLIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(2P) = -1923.2610 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Ga(2P) in symmetry I:
# a = 0 b = 0
###############################################################################
#
*
ga SV
# ga (14s10p5d) / [5s4p2d] {63311/5311/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is -1922.9626417170 a.u. (virial theorem = 2.000000004)
# H. Horn, Feb. 1992
*
6 s
87842.126296 .14271588798E-02
13189.496402 .10938894097E-01
3000.9482141 .54308200127E-01
847.38425966 .18951055983
276.00980642 .38615185918
95.216672071 .30051082719
3 s
184.00703968 -.11124461963
21.827051433 .64831322918
9.0026963761 .44358383594
3 s
16.033176938 -.23014299555
2.6707724878 .72946861516
1.1252834170 .46214976951
1 s
.15967608829 1.0000000000
1 s
.57643044753E-01 1.0000000000
5 p
1167.2665844 .90974021307E-02
275.38062789 .68456273343E-01
87.375073070 .26922293888
31.597254670 .53507897882
11.824122798 .35279062760
3 p
6.2881845133 .33938244530
2.5199853240 .56871947608
1.0169726306 .27717694939
1 p
.24748373604 1.0000000000
1 p
.66685294163E-01 1.0000000000
4 d
65.354237674 .27370146382E-01
18.504656747 .15099463976
6.3179620632 .37485328545
2.1641389426 .47510606851
1 d
.66693092754 .29843287401
*
ga SVP
*
-> ga SV
-> ga P
*
ga DZ
# ga (14s11p5d) / [8s6p2d] {62111111/331211/41}
# SCF energy is -1923.1570192810 a.u. (virial theorem = 1.999999996)
# H. Horn, Feb. 1992
*
6 s
505335.63296 .20973735734E-03
75742.783844 .16269717355E-02
17239.466305 .84741210878E-02
4884.9379362 .34571148247E-01
1600.5426736 .11286665876
587.75692288 .27673631539
2 s
234.30109797 .38518444468
95.611618032 .30199565005
1 s
24.169750218 1.0000000000
1 s
10.570603407 1.0000000000
1 s
3.3873246666 1.0000000000
1 s
1.3329947879 1.0000000000
1 s
.19249282002 1.0000000000
1 s
.70551923431E-01 1.0000000000
3 p
2971.6078970 .15991735684E-02
705.19903787 .13222475234E-01
228.76520451 .63791572879E-01
3 p
87.456391077 .21775082725
36.540231966 .41394918898
15.974579723 .37538235687
1 p
6.8870611525 1.0000000000
2 p
2.8318589081 .58552518446
1.1078009985 .33671542689
1 p
.23450858657 1.0000000000
1 p
.63626881249E-01 1.0000000000
4 d
65.344641807 .27378344748E-01
18.500577517 .15105668772
6.3162058406 .37491843310
2.1638832514 .47510265366
1 d
.66688378425 1.0000000000
*
ga DZP
*
-> ga DZ
-> ga P
*
ga P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.207 1.000
*
ga (17s12p5d)[5s4p2d]
# ga (17s12p5d) / [5s4p2d] {74411/6411/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is -1923.1436275924 a.u. (virial theorem = 1.999999997)
# H. Horn, Feb. 1992
*
7 s
199116.80963 -.51064978497E-03
29867.244813 -.39458055459E-02
6796.9296394 -.20238821251E-01
1922.7368369 -.78578332188E-01
626.80080400 -.21986871286
224.14022732 -.37711487444
82.911945223 -.23144534013
4 s
479.16188910 -.20615551200E-01
148.60470239 -.99012790876E-01
23.119104762 .50310517585
9.4951696209 .40898614653
4 s
28.306909863 -.41269102041E-01
14.033600341 -.30199562024
2.8770423330 .94009186310
1.2049635879 .75441613872
1 s
.15936331454 1.0000000000
1 s
.57417440704E-01 1.0000000000
6 p
2221.6179961 -.30223357374E-02
526.13078914 -.24514898957E-01
168.86267302 -.11463295531
63.038176810 -.32368492799
25.226973983 -.49747750787
10.149186318 -.25620984439
4 p
43.787652503 -.19032886673E-01
6.2215132025 .33098052715
2.5720163847 .56858205688
1.0357381416 .29273869393
1 p
.23383576748 1.0000000000
1 p
.63633547275E-01 1.0000000000
4 d
65.349606846 .27370936650E-01
18.500826981 .15102823836
6.3162161542 .37487909588
2.1635991989 .47507046719
1 d
.66681356087 .29841329961
*
ga (14s11p5d)[8s6p2d]
# ga (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state Ga(2P)
# SCF energy is -1923.1433738923 a.u. (virial theorem = 1.999999999)
# H. Horn, Feb. 1992
*
6 s
505315.33232 .20857686525E-03
75739.765156 .16179686559E-02
17238.777725 .84272263166E-02
4884.7429823 .34379773392E-01
1600.4826973 .11224063072
587.73995267 .27519452456
2 s
234.29763162 .38307088359
95.611271154 .30033742591
1 s
24.170099592 1.0000000000
1 s
10.571004197 1.0000000000
1 s
3.3879409702 1.0000000000
1 s
1.3331176485 1.0000000000
1 s
.19234912053 1.0000000000
1 s
.70498113963E-01 1.0000000000
6 p
3164.0439005 .15552783889E-02
749.87310216 .12980030993E-01
241.64057708 .64525293436E-01
90.845262719 .20984007691
37.160781611 .41386792118
15.891415468 .37752510332
1 p
6.5315812071 1.0000000000
1 p
2.6871595673 1.0000000000
1 p
1.0595289684 1.0000000000
1 p
.21680555799 1.0000000000
1 p
.60527432844E-01 1.0000000000
4 d
65.362544719 .27369129128E-01
18.507107559 .15100982144
6.3184911897 .37490418322
2.1646619203 .47511591939
1 d
.66713862326 1.0000000000
*
ga (15s11p6d)[11s8p3d]
# ga (15s11p6d) / [11s8p3d] {51111111111/51111111/411}
# optimized for atomic ground state Ga(2P)
# SCF energy is -1923.2323326262 a.u. (virial theorem = 2.000000000)
# H. Horn, Feb. 92
*
5 s
906666.06341 .10157377789E-03
135851.76708 .78881910709E-03
30917.095541 .41281399371E-02
8753.4717496 .17143008957E-01
2852.1458014 .59368375632E-01
1 s
1026.5344942 1.0000000000
1 s
398.78613832 1.0000000000
1 s
165.27382863 1.0000000000
1 s
72.159607906 1.0000000000
1 s
25.544138206 1.0000000000
1 s
10.944184308 1.0000000000
1 s
3.2589554497 1.0000000000
1 s
1.3079939823 1.0000000000
1 s
.19359273134 1.0000000000
1 s
.70693788950E-01 1.0000000000
4 p
3401.5237369 .14888102694E-02
806.15210394 .12487615195E-01
259.81288416 .62823423704E-01
97.575986096 .20998546623
1 p
39.790456752 1.0000000000
1 p
16.947026139 1.0000000000
1 p
6.9035671771 1.0000000000
1 p
2.9019738569 1.0000000000
1 p
1.1297300268 1.0000000000
1 p
.22689619510 1.0000000000
1 p
.62858314341E-01 1.0000000000
4 d
103.90333481 .11513786185E-01
30.365108764 .73933763057E-01
10.870170068 .23601322187
4.1537017395 .40487183646
1 d
1.5337317023 1.0000000000
1 d
.51081316985 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Ga(2P) 14s11p5d <---
# SCF energy is -1923.1827191855 a.u. (virial theorem = 2.000000000)
# H. Horn, Feb. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 485331.91970 .20666577815E-03 -.64277303525E-04 -.24471987050E-04
# 72747.409097 .16039786570E-02 -.49519674150E-03 -.18945316128E-03
# 16557.656900 .83369226199E-02 -.26197798357E-02 -.99602651186E-03
# 4688.9964254 .34018172520E-01 -.10681811057E-01 -.41073424311E-02
# 1529.3209378 .11115899401 -.37408197466E-01 -.14292222326E-01
# 551.86486916 .27538612709 -.10095966794 -.39801583198E-01
# 215.18761829 .42128487323 -.21452071564 -.85596999989E-01
# 88.175460402 .27389397994 -.17523258641 -.79630600108E-01
# 27.154099315 .28376930828E-01 .48314791364 .29390041438
# 11.503169859 -.62957065043E-02 .63237401520 .52639943113
# 3.3018032877 .20616097621E-02 .68499499325E-01 -.58643603256
# 1.3313676468 -.92732292857E-03 -.11873062685E-01 -.67262752962
# .19315851771 .22743907332E-03 .26657521066E-02 -.27604815522E-01
# .70894553453E-01 -.10633369065E-03 -.12253319720E-02 .93617740013E-02
# eigenvalue -378.8082086 -48.1560135 -6.3814260
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .56654371657E-05
# .43950679288E-04
# .23039200574E-03
# .95417450497E-03
# .33051818749E-02
# .92883196128E-02
# .19865078839E-01
# .19088653960E-01
# -.73232700001E-01
# -.13415485719
# .18319859065
# .35712736909
# -.62461292463
# -.52383332039
# eigenvalue -.4204426
# occupation 2.0000000
# 2p 3p 4p
# 3249.1266215 -.15255665327E-02 .58015645919E-03 .95015676340E-04
# 770.07147698 -.12746598748E-01 .48639298797E-02 .78303032196E-03
# 248.21772462 -.63369173373E-01 .24837398230E-01 .40851182801E-02
# 93.368832331 -.20657176713 .84173275834E-01 .13598322294E-01
# 38.251383323 -.40931643260 .18009722507 .30270879846E-01
# 16.421588251 -.39192022141 .15855390228 .24178635251E-01
# 6.7916633982 -.10293398277 -.23554876076 -.42379540973E-01
# 2.8335797218 .71848099617E-03 -.58204795052 -.12656445792
# 1.1062065805 -.20942380338E-02 -.33666249077 -.49943832994E-01
# .22249906061 .32881124207E-03 -.17191940146E-01 .44942148375
# .61771797836E-01 -.11616720650E-03 .33268002509E-02 .67188809563
# eigenvalue -42.4825678 -4.4702595 -.2057511
# occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333
# 3d
# 65.337385786 -.27382244605E-01
# 18.497085025 -.15108027235
# 6.3149730090 -.37492698237
# 2.1634659153 -.47508096075
# .66674417687 -.29826910125
# eigenvalue -1.1770829
# occupation 5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ga(2P) 15s11p6d <---
# SCF energy is -1923.2334554899 a.u. (virial theorem = 2.000000000)
# H. Horn, Feb. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 857475.39648 .10159050594E-03 .31424325095E-04 -.12009513971E-04
# 128485.10519 .78845456771E-03 .24535464525E-03 -.93293462571E-04
# 29241.893254 .41259541374E-02 .12776988145E-02 -.48967536188E-03
# 8280.9430851 .17073586232E-01 .53920392172E-02 -.20481558041E-02
# 2700.5418334 .58720891087E-01 .18790595854E-01 -.72549217013E-02
# 974.29383097 .16360317214 .57054546833E-01 -.21843208984E-01
# 379.65605161 .33531457245 .13384784426 -.53561827873E-01
# 157.67411042 .39054699402 .22985984574 -.92670748738E-01
# 68.965445694 .16884948097 .89005179630E-01 -.45715530183E-01
# 25.253111654 .11133492619E-01 -.54223796016 .34213615218
# 10.847778218 -.11728788450E-02 -.57568373831 .48470304150
# 3.2500018218 .29673539788E-03 -.56760838601E-01 -.61900889681
# 1.3038124121 -.15258141665E-03 .86012460085E-02 -.64905159868
# .19358739011 .34657331127E-04 -.19736955986E-02 -.24995721724E-01
# .70623259918E-01 -.15958025607E-04 .89486772329E-03 .82073670369E-02
# eigenvalue -378.8130547 -48.1627130 -6.3886772
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.27915909633E-05
# -.21646112048E-04
# -.11392700804E-03
# -.47487867617E-03
# -.16906743383E-02
# -.50652799928E-02
# -.12558494066E-01
# -.21568579983E-01
# -.11307937193E-01
# .85768984159E-01
# .12423879476
# -.19580555825
# -.35015135572
# .63337000003
# .51767342908
# eigenvalue -.4221721
# occupation 2.0000000
# 2p 3p 4p
# 3271.4264941 -.15077129435E-02 .57328846686E-03 .94593781960E-04
# 775.36070841 -.12602382687E-01 .48110055622E-02 .78046228281E-03
# 249.93534905 -.62724240621E-01 .24575288529E-01 .40720906280E-02
# 94.018325498 -.20492972118 .83520105279E-01 .13597282725E-01
# 38.524323735 -.40773033331 .17918672659 .30334323489E-01
# 16.545805879 -.39348984929 .16048287507 .24739328466E-01
# 6.8664087305 -.10511608557 -.22943906514 -.41638500333E-01
# 2.8641227726 .41055838314E-03 -.58229667217 -.12726848433
# 1.1169777918 -.20655515635E-02 -.34182643993 -.52068475699E-01
# .22470270032 .31769586779E-03 -.17978182526E-01 .44887530436
# .62393786078E-01 -.11382173228E-03 .34297679806E-02 .67270824694
# eigenvalue -42.4882487 -4.4768446 -.2068844
# occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333
# 3d
# 103.90609133 .11468144376E-01
# 30.365763381 .73645509733E-01
# 10.870142130 .23509581533
# 4.1537694460 .40327696430
# 1.5338250150 .40821532670
# .51086099411 .20493894006
# eigenvalue -1.1871254
# occupation 5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Ga(2P) 21s15p7d <---
# SCF energy is -1923.2569387738 a.u. (virial theorem = 1.999999998)
# H. Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 11200111.097 .40970237068E-05 -.12698798289E-05 -.48441341514E-06
# 1676887.5075 .31858133285E-04 -.98724542365E-05 -.37640518977E-05
# 381662.14834 .16752560728E-03 -.51945103422E-04 -.19820463571E-04
# 108112.88787 .70728617490E-03 -.21935785177E-03 -.83623621037E-04
# 35276.759742 .25702495454E-02 -.79928226752E-03 -.30516103982E-03
# 12737.897648 .83252184238E-02 -.26009482323E-02 -.99216376947E-03
# 4969.3088174 .24354557943E-01 -.77168338732E-02 -.29539168556E-02
# 2061.7019486 .64017991148E-01 -.20879673171E-01 -.80043990071E-02
# 899.23503554 .14640202076 -.51028095384E-01 -.19775108477E-01
# 408.57784924 .27098676302 -.10775428883 -.42329936729E-01
# 191.82425836 .34896255029 -.18090576258 -.73987891728E-01
# 91.719327642 .23630014029 -.17296062655 -.74468965943E-01
# 41.887240518 .47542555777E-01 .11304321797 .54551534480E-01
# 21.001573274 -.23119840698E-02 .54255074079 .35850791644
# 10.420340663 .17826971660E-02 .44489739869 .42356437429
# 4.7664008086 -.82421516893E-03 .75538663145E-01 -.20351552660
# 2.2780750542 .35286352443E-03 -.92148448998E-03 -.71404660943
# 1.0339907955 -.14059291462E-03 .17672845365E-02 -.36757905358
# .25761804964 .49987676782E-04 -.34328586950E-03 -.15337695735E-01
# .11924732405 -.34873107233E-04 .23890821283E-03 .57199423407E-02
# .51292169082E-01 .10431401041E-04 -.72361145555E-04 -.14130001495E-02
# eigenvalue -378.8176563 -48.1674004 -6.3935791
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .11267768074E-06
# .87508997519E-06
# .46114556277E-05
# .19436967010E-04
# .71020503071E-04
# .23057562463E-03
# .68789130152E-03
# .18608068442E-02
# .46145110494E-02
# .98660531927E-02
# .17408882001E-01
# .17500986281E-01
# -.12793017480E-01
# -.90618323305E-01
# -.11002573393
# .61873238241E-01
# .25614387181
# .25972777220
# -.34874753331
# -.59563297254
# -.23726828377
# eigenvalue -.4242055
# occupation 2.0000000
# 2p 3p 4p
# 14786.973223 .10996421710E-03 -.41610746763E-04 -.67689125243E-05
# 3501.8544930 .97203481794E-03 -.36915732392E-03 -.60570372619E-04
# 1137.1830714 .55098489731E-02 -.20989491204E-02 -.34170303724E-03
# 434.37734162 .23364413992E-01 -.90179290089E-02 -.14820491244E-02
# 183.68162232 .77242907166E-01 -.30500429625E-01 -.49814696556E-02
# 83.306519653 .19310900834 -.79640903027E-01 -.13193074491E-01
# 39.524476975 .33954067797 -.14758176812 -.24267935809E-01
# 19.350047416 .35842162411 -.16072443423 -.27207747644E-01
# 9.5827424333 .16693643392 .41758624827E-01 .11179187746E-01
# 4.5873021341 .22618676257E-01 .38525715172 .73043179111E-01
# 2.1320520693 .13725320308E-02 .48299479541 .10586736771
# .95092353909 .35525075478E-03 .22105564315 .37546339007E-01
# .30300711127 .25079049860E-04 .15743147064E-01 -.24673548638
# .11104097912 -.70942592609E-05 -.19558998560E-02 -.55064239751
# .39949632959E-01 .10458590557E-05 .67036551567E-03 -.35444639858
# eigenvalue -42.4930214 -4.4813393 -.2082005
# occupation 3 * 2.0000000 3 * 2.0000000 3 * .3333333
# 3d
# 161.00917796 -.47917810582E-02
# 47.883072760 -.35071503152E-01
# 17.650116041 -.13256746779
# 7.1599837927 -.29461022664
# 2.9338105942 -.39520422787
# 1.1517716727 -.33865651652
# .40902800525 -.14030668679
# eigenvalue -1.1921173
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2P(DZ) basis=ga DZ
$ehtao
*
2P(DZ) ehtdata (4d20.14)
# SCF energy is -1923.1570192810 a.u.
#
1 s eigenvalue=-.37880682397662D+03 nsaos=8
.37223212880516D+00 .69469931055367D+00 .36812763307970D-01-.13451651686686D-01
.49074613853997D-02-.19857465434637D-02 .48662309710691D-03-.22748745154024D-03
2 s eigenvalue=-.48148799963237D+02 nsaos=8
.12532785058042D+00 .37301842468051D+00-.56312746984337D+00-.54138875155907D+00
-.54910821288611D-01 .68270421976798D-02-.16444612423307D-02 .75528607727265D-03
3 s eigenvalue=-.63796010909107D+01 nsaos=8
-.48193972485431D-01-.15458509556109D+00 .34694073763097D+00 .48164167666115D+00
-.60054176957259D+00-.67960339650525D+00-.27157160427901D-01 .91782375048539D-02
4 s eigenvalue=-.42021171960591D+00 nsaos=8
.11176197626553D-01 .36249077124984D-01-.86377286793653D-01-.12350136712005D+00
.18624167504887D+00 .35967229241256D+00-.62822950204178D+00-.52027657469092D+00
1 p eigenvalue=-.42483270039189D+02 nsaos=6
.82167458617790D-01 .90399636883608D+00 .98300324953594D-01 .30611741335326D-02
-.98554439194166D-04 .31067712115811D-04
2 p eigenvalue=-.44701987106119D+01 nsaos=6
-.31457552548944D-01-.38441315761171D+00 .24029540301835D+00 .86784990183710D+00
.17767331689326D-01-.31296092562977D-02
3 p eigenvalue=-.20559461561373D+00 nsaos=6
.50714840577378D-02 .62720178118092D-01-.47866317682480D-01-.17090999232125D+00
.43386222458947D+00 .69304201089114D+00
1 d eigenvalue=-.11773190246274D+01 nsaos=2
.84489118507732D+00 .29826512452330D+00
$end
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