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# RCS #####################################################################
# $Id: cu,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: cu,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:04:40 chris
# basissets SVP, SVDP, DZP, DZDP
#
# Revision 1.1 1992/04/28 11:06:12 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR COPPER
# (fully optimized)
#
###############################################################################
# HF limit : E(2D) = -1638.9501 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Cu(2S) in symmetry I:
# a = 0 b = 0
# Roothaan parameters for Cu(2D) in symmetry I:
# a = 80/81 b = 80/81
###############################################################################
#
*
cu SV
# cu (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1638.6871046889 a.u. (virial theorem = 1.999999997)
# optimized for atomic state Cu(2S)
# H.Horn, Feb. 1992
*
6 s
76381.348056 .14336079896E-02
11468.777499 .10986749865E-01
2609.4246495 .54513652465E-01
736.75033098 .18990128258
239.82419958 .38581959211
82.656829252 .29790607498
3 s
160.13544196 -.11146778567
18.834177695 .65349301031
7.7176595741 .44770534421
3 s
13.710846717 -.22870911122
2.2349895670 .73464423031
.87818360069 .43273070874
1 s
.87187458064E-01 1.0000000000
1 s
.32969114665E-01 1.0000000000
5 p
991.24075782 .93878498798E-02
233.69376116 .70208282458E-01
74.020930927 .27323522220
26.664967447 .53580792728
9.9192087478 .34575794906
3 p
5.1519553926 .34229108083
1.9638205828 .56456592484
.71560097037 .24078584318
4 d
47.335049590 .32375547758E-01
13.161666077 .16810218684
4.3693777244 .38477707982
1.4132925109 .46147880178
1 d
.38878001452 .32388873258
*
cu SVP
*
-> cu SV
-> cu P
*
cu SVDP
*
-> cu SV
-> cu DP
*
cu DZ
# cu (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1638.8537855703 a.u. (virial theorem = 2.000000008)
# optimized for atomic state Cu(2S)
# H.Horn, Feb. 1992
*
6 s
441087.25070 -.21814173104E-03
66112.021187 -.16921935882E-02
15047.011425 -.88137131631E-02
4263.4273084 -.35954659517E-01
1396.3815797 -.11742970473
511.96055788 -.28844267427
2 s
203.45426948 -.42678898925
82.792337027 -.33044128545
1 s
20.854285634 1.0000000000
1 s
9.0410679584 1.0000000000
1 s
2.7518135173 1.0000000000
1 s
1.0434856515 1.0000000000
1 s
.11172292442 1.0000000000
1 s
.41041020330E-01 1.0000000000
3 p
2530.0965671 .19137941259E-02
600.09792954 .15797670964E-01
194.08204479 .76271259615E-01
3 p
73.671821377 .23881452309
30.447369690 .44980015897
13.122714875 .39337682391
1 p
5.5214839972 1.0000000000
1 p
2.1457922130 1.0000000000
1 p
.76797488702 1.0000000000
3 d
47.313743703 .32399760431E-01
13.154688449 .16822706530
4.3662885749 .38494429603
1 d
1.4122065936 1.0000000000
1 d
.38840713001 1.0000000000
*
cu DZP
*
-> cu DZ
-> cu P
*
cu DZDP
*
-> cu DZ
-> cu DP
*
cu P
# additional p-GTO, steeper one of DP
# Ref.: Wachters, JCP, 52 (1970), 1033 (2P)
*
1 p
.155065 1.000000
*
cu DP
# two additional p-GTOs
# Ref.: Wachters, JCP, 52 (1970), 1033 (2P)
*
1 p
.155065 1.000000
1 p
.046199 1.000000
*
cu SV.2D
# cu (14s8p5d) / [5s2p2d] {63311/53/41}
# SCF energy is -1638.6888235293 a.u. (virial theorem = 1.999999995)
# optimized for atomic state Cu(2D)
# H.Horn, Feb. 1992
*
6 s
76441.483694 .14236548869E-02
11477.790484 .10910644019E-01
2611.4773990 .54139319495E-01
737.33531101 .18863206957
240.02819227 .38341646126
82.721112667 .29645681555
3 s
160.07447183 -.11037499013
18.854087693 .64586203973
7.7438526664 .44511050812
3 s
13.678658833 -.22684755916
2.2583597115 .72397240174
.92525661579 .44844017401
1 s
.11230399914 1.0000000000
1 s
.40284781398E-01 1.0000000000
5 p
992.72307597 .93175796186E-02
234.04596361 .69700456956E-01
74.134753817 .27142951620
26.708216293 .53302361898
9.9388942670 .34497597149
3 p
5.1723533157 .34117916471
1.9886580886 .56490792867
.74082834491 .23633706463
4 d
51.450878275 .29310871659E-01
14.407297306 .15692891159
4.8492105297 .37782937703
1.6197414063 .47047689440
1 d
.47651036757 .31043766967
*
cu DZ.2D
# cu (14s9p5d) / [8s5p3d] {62111111/33111/311}
# SCF energy is -1638.8580377352 a.u. (virial theorem = 2.000000008)
# optimized for atomic state Cu(2D)
# H.Horn, Feb. 1992
*
6 s
440480.26853 -.21857778985E-03
66021.707089 -.16955287353E-02
15027.026044 -.88304603562E-02
4257.8942962 -.36020138492E-01
1394.7092119 -.11759679855
511.59632707 -.28847843303
2 s
203.51932609 -.42625215423
82.888325211 -.33079750484
1 s
20.874030238 1.0000000000
1 s
9.0731522715 1.0000000000
1 s
2.8154715034 1.0000000000
1 s
1.0903780229 1.0000000000
1 s
.13554753059 1.0000000000
1 s
.48552535076E-01 1.0000000000
3 p
2530.4214813 .19166163175E-02
600.22045337 .15817287356E-01
194.19339716 .76292947712E-01
3 p
73.779926219 .23875925557
30.529344707 .44983965372
13.178984940 .39514396331
1 p
5.5574017364 1.0000000000
1 p
2.1797424619 1.0000000000
1 p
.79692551145 1.0000000000
3 d
51.443304983 .29319456167E-01
14.404225180 .15699236141
4.8477556014 .37790966643
1 d
1.6194940205 1.0000000000
1 d
.47641169909 1.0000000000
*
cu (14s9p6d)[8s5p4d]
cu DZ.6d
# cu (14s9p6d) / [8s5p4d] {62111111/33111/3111}
# SCF energy CU(2S) is -1638.9045615314 a.u. (virial theorem = 2.000000001)
# H.Horn, Feb. 1992
*
6 s
441051.92315 -.21815949110E-03
66107.660091 -.16922801935E-02
15046.387894 -.88138975140E-02
4263.2807959 -.35955584073E-01
1396.3327061 -.11743183996
511.95072601 -.28843386986
2 s
203.45845859 -.42674859857
82.796894801 -.33044323359
1 s
20.856150501 1.0000000000
1 s
9.0434273683 1.0000000000
1 s
2.7547786296 1.0000000000
1 s
1.0461336815 1.0000000000
1 s
.11334456455 1.0000000000
1 s
.41809764884E-01 1.0000000000
3 p
2530.0174404 .19142187743E-02
600.09192696 .15800163021E-01
194.09448024 .76268471159E-01
3 p
73.686313161 .23880092118
30.458500032 .44974987602
13.130879763 .39361952224
1 p
5.5263086949 1.0000000000
1 p
2.1487388219 1.0000000000
1 p
.76949744882 1.0000000000
3 d
74.132172448 -.14890639861E-01
21.360804957 -.89822488535E-01
7.4993364791 -.26577418312
1 d
2.7598657986 1.0000000000
1 d
.95329772585 1.0000000000
1 d
.28404778701 1.0000000000
*
cu (14s9p6d)[8s5p4d].2D
cu DZ.6d.2D
# cu (14s9p6d) / [8s5p4d] {62111111/33111/3111}
# SCF energy is -1638.8966386648 a.u. (virial theorem = 2.000000005)
# H.Horn, Feb. 1992
*
6 s
440470.85600 -.21857534860E-03
66020.481023 -.16955096412E-02
15026.487306 -.88306493591E-02
4257.6871617 -.36021033699E-01
1394.6509083 -.11759622051
511.58715984 -.28846328709
2 s
203.52184057 -.42625038999
82.890797447 -.33081678840
1 s
20.874723746 1.0000000000
1 s
9.0743806138 1.0000000000
1 s
2.8172467895 1.0000000000
1 s
1.0921019850 1.0000000000
1 s
.13641536549 1.0000000000
1 s
.48956562982E-01 1.0000000000
3 p
2530.6195542 .19167490800E-02
600.27456764 .15817853002E-01
194.22284655 .76283870719E-01
3 p
73.800437811 .23873357550
30.542421892 .44980338127
13.187890667 .39540040726
1 p
5.5627879370 1.0000000000
1 p
2.1831701178 1.0000000000
1 p
.79838169498 1.0000000000
3 d
81.337559529 -.12614815448E-01
23.583682034 -.78331410279E-01
8.3485322686 -.24252623798
1 d
3.1356918008 1.0000000000
1 d
1.1261049540 1.0000000000
1 d
.35862185700 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Cu(2S) 14s9p5d <---
# SCF energy is -1638.8759333736 a.u. (virial theorem = 2.000000000)
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 417243.26798 -.21109923248E-03 -.65169161546E-04 .24322837498E-04
# 62542.341719 -.16383101655E-02 -.50187278170E-03 .18838709127E-03
# 14235.064195 -.85132155135E-02 -.26559624597E-02 .98949430447E-03
# 4031.3416032 -.34710765178E-01 -.10815243668E-01 .40819684418E-02
# 1314.8831428 -.11316092955 -.37842850566E-01 .14159141094E-01
# 474.51894435 -.27883880211 -.10154830050 .39321049797E-01
# 185.08352194 -.42161110554 -.21440547124 .83612441162E-01
# 75.882545113 -.26862069962 -.16938435732 .76020666934E-01
# 23.217513462 -.26847756083E-01 .49215050920 -.29371000202
# 9.7597907626 .57707896280E-02 .62680475436 -.50793173092
# 2.6923890510 -.17573913821E-02 .62014541465E-01 .62864945820
# 1.0416542316 .74955421776E-03 -.10419511260E-01 .63009866480
# .11351718019 -.16267230512E-03 .21442008176E-02 .22480845979E-01
# .41612775766E-01 .81497318251E-04 -.10615909104E-02 -.88052464582E-02
# eigenvalue -328.7758839 -40.7985151 -4.9892176
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.41406994816E-05
# -.32197793014E-04
# -.16815938124E-03
# -.69927438110E-03
# -.24026667405E-02
# -.67761890291E-02
# -.14186318240E-01
# -.13581983263E-01
# .54222701901E-01
# .92537907980E-01
# -.13637242136
# -.24857779698
# .45325479888
# .64572766204
# eigenvalue -.2314982
# occupation 1.0000000
# 2p 3p
# 2515.9327245 -.18523160229E-02 .68701886991E-03
# 596.19620656 -.15333284260E-01 .56743477957E-02
# 191.87294741 -.74635067355E-01 .28625373563E-01
# 71.970267595 -.23384291301 .92619224381E-01
# 29.314065411 -.43149789368 .18757451641
# 12.482937288 -.36242767079 .12277399125
# 4.8994459780 -.72253263423E-01 -.32658718660
# 1.9683827673 .26942110621E-02 -.58390915316
# .72135662162 -.17161348158E-02 -.25677311696
# eigenvalue -35.5983703 -3.3034866
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 47.334552377 .32373193216E-01
# 13.159645034 .16815085434
# 4.3676306872 .38490809619
# 1.4125294592 .46151016951
# .38838891095 .32376312946
# eigenvalue -.4669273
# occupation 5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cu(2S) 14s9p6d <---
# SCF energy is -1638.9266497408 a.u. (virial theorem = 2.000000001)
# H.Horn, Dec. 1991
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 417378.74449 -.21101372228E-03 -.65140900079E-04 .24317762561E-04
# 62562.522992 -.16376507784E-02 -.50166102756E-03 .18834267341E-03
# 14239.611989 -.85098883874E-02 -.26548310129E-02 .98931291840E-03
# 4032.6043167 -.34697883705E-01 -.10810999971E-01 .40810415718E-02
# 1315.2878969 -.11312372102 -.37828084700E-01 .14157350014E-01
# 474.66149936 -.27877399644 -.10151855694 .39314409609E-01
# 185.13562203 -.42160813572 -.21436312088 .83621356287E-01
# 75.900575515 -.26872041256 -.16947320849 .76050526596E-01
# 23.224263440 -.26876717945E-01 .49179190177 -.29344758301
# 9.7635685959 .57801680832E-02 .62702566321 -.50836302280
# 2.6950812702 -.17646460966E-02 .62214808685E-01 .62722453373
# 1.0443342768 .75471274662E-03 -.10490247862E-01 .63128704764
# .11513078968 -.16525143893E-03 .21758391933E-02 .22792756041E-01
# .42395109492E-01 .82827218698E-04 -.10771577930E-02 -.88568423084E-02
# eigenvalue -328.7838501 -40.8100313 -5.0028629
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .42024686024E-05
# .32674680941E-04
# .17067845749E-03
# .70961027347E-03
# .24389217233E-02
# .68763145259E-02
# .14405761050E-01
# .13784826057E-01
# -.54971626341E-01
# -.94115673254E-01
# .13842456332
# .25259573969
# -.46082241698
# -.63963142286
# eigenvalue -.2356409
# occupation 1.0000000
# 2p 3p
# 2528.9423290 .18359554012E-02 .68096197403E-03
# 599.28174725 .15203004279E-01 .56292492170E-02
# 192.87492322 .74069937203E-01 .28403210670E-01
# 72.349301246 .23251232220 .92127969884E-01
# 29.469687380 .43059578325 .18701515465
# 12.549413780 .36407721422 .12474231383
# 4.9368239116 .73486879029E-01 -.32230799481
# 1.9838088189 -.26292282932E-02 -.58554495474
# .72654766139 .17175932126E-02 -.25968540433
# eigenvalue -35.6095546 -3.3164295
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 74.098495198 -.14374222549E-01
# 21.350010975 -.86685343324E-01
# 7.4964091993 -.25637014943
# 2.7592817232 -.40370889749
# .95333621274 -.39420557640
# .28405988315 -.23096040309
# eigenvalue -.4825825
# occupation 5 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cu(2D) 14s9p5d <---
# SCF energy is -1638.8802016204 a.u. (virial theorem = 2.000000005)
# derived from wachters 14s9p5d by reoptimization
# REF.: a.j.h. wachters, J.C.P. vol. 52, no.3, 1970, p. 1034
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 419608.41108 -.20961342681E-03 .64705615482E-04 -.24297698050E-04
# 62896.550914 -.16268016116E-02 .49837268521E-03 -.18812944643E-03
# 14315.513342 -.84542721232E-02 .26371156860E-02 -.98870156782E-03
# 4053.9869474 -.34479760217E-01 .10743295831E-01 -.40766616648E-02
# 1322.1820107 -.11249260133 .37596150617E-01 -.14159741166E-01
# 477.09065674 -.27767606384 .10105563152 -.39319895574E-01
# 186.02410923 -.42155762212 .21376175730 -.83964521054E-01
# 76.209579504 -.27041939358 .17103878763 -.76846127551E-01
# 23.321005999 -.27368514317E-01 -.48734866017 .29109811511
# 9.8210159431 .59637824246E-02 -.62958283362 .51637130469
# 2.7475347480 -.18841058054E-02 -.64813394464E-01 -.60846863946
# 1.0878495855 .82828897878E-03 .11207025701E-01 -.64976576504
# .13621273700 -.18707829537E-03 -.23567853750E-02 -.23659722237E-01
# .48824075631E-01 .89615516104E-04 .11103408934E-02 .87160538003E-02
# eigenvalue -329.0237220 -41.0718023 -5.2465954
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.49086534034E-05
# -.38103224668E-04
# -.19952415740E-03
# -.82701018741E-03
# -.28558166010E-02
# -.80151888875E-02
# -.16974782565E-01
# -.16124591708E-01
# .63311434340E-01
# .11376644695
# -.16308924997
# -.30016512943
# .57451005310
# .55086432693
# eigenvalue -.2808723
# occupation 2.0000000
# 2p 3p
# 2553.5208245 -.18054829424E-02 -.67438042358E-03
# 605.11315399 -.14961311297E-01 -.55805165833E-02
# 194.76901125 -.73010558311E-01 -.28185176125E-01
# 73.073110243 -.22993856812 -.91754666591E-01
# 29.775339622 -.42863863661 -.18723950906
# 12.686470290 -.36719737848 -.12914773625
# 5.0148733902 -.76154581647E-01 .31514576533
# 2.0301779523 .26405699046E-02 .58938442400
# .75754637024 -.16968414351E-02 .26069760264
# eigenvalue -35.8668938 -3.5440160
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 51.448229225 -.29312833088E-01
# 14.404211300 -.15699149148
# 4.8473104075 -.37793986919
# 1.6191823444 -.47050103500
# .47622154718 -.31025837121
# eigenvalue -.7240491
# occupation 5 * 1.8000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cu(2D) 14s9p6d <---
# SCF energy is -1638.9187640157 a.u. (virial theorem = 2.000000008)
# H.Horn, Dec. 1991
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 419546.24968 .20965291190E-03 .64716433463E-04 -.24306161965E-04
# 62886.947733 .16271051333E-02 .49845910175E-03 -.18819173202E-03
# 14313.476978 .84556565373E-02 .26374852308E-02 -.98902982978E-03
# 4053.4998392 .34483814252E-01 .10744476556E-01 -.40777066605E-02
# 1322.0683514 .11249916756 .37597499997E-01 -.14163159229E-01
# 477.06654030 .27767760205 .10105635807 -.39325220785E-01
# 186.02012023 .42154652048 .21374963238 -.83979297854E-01
# 76.209742186 .27041267388 .17104121047 -.76848969786E-01
# 23.323635725 .27373797598E-01 -.48718137375 .29099334250
# 9.8228231542 -.59659090168E-02 -.62966717797 .51661872005
# 2.7491481984 .18874780021E-02 -.64931443285E-01 -.60764459208
# 1.0895944142 -.83095974529E-03 .11248843374E-01 -.65045884669
# .13708305219 .18827992569E-03 -.23721151679E-02 -.23845531718E-01
# .49232490209E-01 -.90196586959E-04 .11171032421E-02 .87391428927E-02
# eigenvalue -329.0278538 -41.0787321 -5.2548356
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .49389896621E-05
# .38336297675E-04
# .20075824104E-03
# .83198813720E-03
# .28733040343E-02
# .80621722035E-02
# .17078976160E-01
# .16213864230E-01
# -.63641592392E-01
# -.11455414705
# .16404782051
# .30199216692
# -.57697806181
# -.54903904532
# eigenvalue -.2831039
# occupation 2.0000000
# 2p 3p
# 2562.5597802 .17945375000E-02 .67030256729E-03
# 607.25870166 .14873816815E-01 .55501492545E-02
# 195.46732970 .72628514714E-01 .28034178206E-01
# 73.337860472 .22902961240 .91418568176E-01
# 29.884013065 .42799253380 .18684495621
# 12.733478041 .36827927838 .13047418097
# 5.0423231861 .77051269149E-01 -.31201245162
# 2.0417165493 -.25790078720E-02 -.59043733838
# .76137842163 .16953705495E-02 -.26293924779
# eigenvalue -35.8735622 -3.5517285
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 81.328012981 .12617178088E-01
# 23.581100546 .78327549824E-01
# 8.3488696944 .24246093076
# 3.1362974971 .40300874967
# 1.1264505228 .40383813291
# .35866278028 .21684468540
# eigenvalue -.7345980
# occupation 5 * 1.8000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Cu(2S) 16s11p8d <---
# SCF energy is -1638.9589410055 a.u. (virial theorem = 1.999999998)
# H.Horn, Dec. 1991
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 1088928.4637 .63743215736E-04 .19592724001E-04 -.73193738475E-05
# 163137.68855 .49508093772E-03 .15254103020E-03 -.57173932330E-04
# 37127.213265 .25950175482E-02 .79887496069E-03 -.29808646470E-03
# 10513.931917 .10814905792E-01 .33632578257E-02 -.12638099371E-02
# 3428.4827933 .37905864622E-01 .11947756412E-01 -.44635083828E-02
# 1236.4842805 .11122574562 .36987554632E-01 -.14039696658E-01
# 480.94982187 .25731066327 .94876863040E-01 -.36034998930E-01
# 198.13262754 .39693811096 .19101544684 -.76354073700E-01
# 84.326235356 .29128393787 .20048753275 -.82452170361E-01
# 30.834382691 .47311119320E-01 -.21611046692 .10107017653
# 14.693529682 -.92778835191E-02 -.63351822637 .47953162779
# 6.8851249800 .37084937985E-02 -.30589700484 .22014307350
# 2.4426407582 -.11912304372E-02 -.19257591938E-01 -.74105643001
# .94321852932 .35998278771E-03 .69526867891E-03 -.52522817248
# .10796514462 -.73877405494E-04 -.29488795207E-03 -.14055551034E-01
# .39037744332E-01 .36098145853E-04 .14034647170E-03 .50885611787E-02
# eigenvalue -328.7912185 -40.8177232 -5.0106188
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .12689717122E-05
# .99312762111E-05
# .51636458760E-04
# .21975306493E-03
# .77266874164E-03
# .24465869443E-02
# .62414097795E-02
# .13419805373E-01
# .14305602399E-01
# -.17416645033E-01
# -.92319257162E-01
# -.38546602399E-01
# .17076190750
# .22594807529
# -.54964289325
# -.55782689803
# eigenvalue -.2381068
# occupation 1.0000000
# 2p 3p
# 6271.0685915 .38182297540E-03 -.14082995948E-03
# 1486.0932023 .33166903575E-02 -.12251142446E-02
# 481.66646359 .17965210002E-01 -.67134401906E-02
# 182.94176046 .69962514644E-01 -.26685160652E-01
# 76.675998195 .19565073525 -.78002412325E-01
# 34.109258226 .36485052719 -.15357575699
# 15.759406341 .37831518597 -.16340238663
# 7.3444913440 .14695190288 .91660883004E-01
# 3.2956524069 .11861793979E-01 .46352552344
# 1.4109305653 .14056261473E-02 .46732360967
# .55576545930 .13030810745E-03 .13846077064
# eigenvalue -35.6167666 -3.3236769
# occupation 3 * 2.0000000 3 * 2.0000000
# 3d
# 169.30920238 .27889778151E-02
# 50.498122727 .21447262764E-01
# 18.794386086 .85927928187E-01
# 7.7351182366 .21519269573
# 3.2808363546 .33341808183
# 1.3491727460 .35268710198
# .51798400010 .26943334119
# .17693853814 .11720013479
# eigenvalue -.4901184
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 2
2D(DZ) basis=cu DZ.2D
2S(DZ) basis=cu DZ
$ehtao
*
2D(DZ) ehtdata (4d20.14)
# SCF energy is -1638.8580377352 a.u.
#
1 s eigenvalue=-.32902264217892D+03 nsaos=8
-.37379393621868D+00-.69376629943132D+00 .35764344365268D-01-.12692012446654D-01
.44535583691805D-02-.17699398436485D-02 .39946017857272D-03-.19147311269190D-03
2 s eigenvalue=-.41065498575465D+02 nsaos=8
-.12488892929324D+00-.36962361179430D+00-.56190787271157D+00-.54362562585976D+00
-.52792648517893D-01 .68073410823858D-02-.15261072329015D-02 .71850613201576D-03
3 s eigenvalue=-.52449363477637D+01 nsaos=8
-.47367786596808D-01-.15096304897672D+00-.33921192663689D+00-.47505062062721D+00
.61968122148894D+00 .65762287968088D+00 .23342294631631D-01-.85977580035074D-02
4 s eigenvalue=-.28076400434046D+00 nsaos=8
-.95846968306021D-02-.30883494355374D-01-.73602404948191D-01-.10514407876938D+00
.16491261941522D+00 .30244365840888D+00-.57861772754960D+00-.54667617810271D+00
1 p eigenvalue=-.35867661598978D+02 nsaos=5
-.84529320017645D-01-.91127796236437D+00-.87942459370501D-01-.72842537640936D-03
-.11410469707321D-02
2 p eigenvalue=-.35437249428271D+01 nsaos=5
.31736156337634D-01 .37832630097674D+00-.27584084117377D+00-.60872560567106D+00
-.29076259030692D+00
1 d eigenvalue=-.72410524185979D+00 nsaos=3
.49830764150201D+00 .47045716113975D+00 .31029360872530D+00
*
2S(DZ) ehtdata (4d20.14)
# SCF energy is -1638.8537855703 a.u.
#
1 s eigenvalue=-.32877476592812D+03 nsaos=8
.37368638524521D+00 .69401764303867D+00-.35376882972933D-01 .12315883356800D-01
-.41674159143149D-02 .16119191910768D-02-.34803682056203D-03 .17515724645664D-03
2 s eigenvalue=-.40792091501464D+02 nsaos=8
.12485724460866D+00 .36970167149730D+00 .56378178693873D+00 .54352532869870D+00
.50898397035069D-01-.65048991596617D-02 .14198904176466D-02-.70577762176999D-03
3 s eigenvalue=-.49874527579018D+01 nsaos=8
.47076417968239D-01 .15015638952453D+00 .33934399836918D+00 .46765261733247D+00
-.63939451181640D+00-.63706757994529D+00-.22064458371210D-01 .87042755836108D-02
4 s eigenvalue=-.23137145006834D+00 nsaos=8
.80277339519688D-02 .25904259286053D-01 .62273006429580D-01 .85365857341858D-01
-.13789524925367D+00-.24975062011758D+00 .46586422448852D+00 .63310327704229D+00
1 p eigenvalue=-.35599071176379D+02 nsaos=5
-.84647691034616D-01-.91220976457227D+00-.86576628677479D-01-.74416826642444D-03
-.11794866103445D-02
2 p eigenvalue=-.33030501793165D+01 nsaos=5
-.31549264855704D-01-.37566332327470D+00 .27921462451003D+00 .60706349367500D+00
.29246020246033D+00
1 d eigenvalue=-.46685257058320D+00 nsaos=3
-.51409283123939D+00-.46143500785658D+00-.32368430951329D+00
$end
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