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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: br,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: br,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:08:22 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:00:38 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR BROMINE
# (fully optimized)
#
###############################################################################
# HF limit : E(2P) = -2572.4413 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Br(2P) in symmetry I:
# a = 24/25 b = 24/25
###############################################################################
#
*
br SV
# br (14s10p5d) / [5s4p2d] {63311/5311/41}
# optimized for atomic ground state Br(2P)
# SCF energy is -2572.0704481746 a.u. (virial theorem = 1.999999995)
# A. Schaefer, Feb. 92
*
6 s
113286.38776 .14283037779E-02
17009.626303 .10950417496E-01
3870.1842567 .54421006604E-01
1093.0357227 .19047907695
356.39721797 .39024642737
123.12539643 .30814432514
3 s
236.74084007 -.11228065671
28.468661070 .64775962312
11.883443722 .44235575986
3 s
21.269633312 -.22642576323
3.6129226841 .73823712008
1.6626648969 .42683868694
1 s
.34823793232 1.0000000000
1 s
.13019031394 1.0000000000
5 p
1560.2801881 .87166669072E-02
368.47859205 .66243637420E-01
117.22978849 .26495610385
42.648909248 .53839160587
16.087225096 .36579387888
3 p
8.6352810058 .34248787366
3.5613665502 .57500678213
1.5292626609 .24330394172
1 p
.53064294848 1.0000000000
1 p
.15702758965 1.0000000000
4 d
104.85518642 .22650147581D-01
30.281143688 .13455483230
10.651394267 .36474454537
3.8699456233 .49044587056
1 d
1.3240876762 .27137289040
*
br SVP
*
-> br SV
-> br P
*
br DZ
# br (14s11p5d) / [8s6p2d] {62111111/331211/41}
# optimized for atomic ground state Br(2P)
# SCF energy is -2572.3216875618 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
*
6 s
646312.41039 .20844173405E-03
96873.038900 .16169556764E-02
22048.967574 .84224934763E-02
6248.3557482 .34360876797E-01
2048.7467977 .11206361063
754.70826963 .27360431084
2 s
302.69689103 .40561279803
124.16866898 .32541501049
1 s
31.544281070 1.0000000000
1 s
14.029435981 1.0000000000
1 s
4.9416679228 1.0000000000
1 s
2.0756618020 1.0000000000
1 s
.42101474441 1.0000000000
1 s
.16058114367 1.0000000000
3 p
3890.7181798 .15119787124E-02
923.85869493 .12529302998E-01
300.75537085 .60405586937E-01
3 p
115.96376914 .21102288964
49.093271078 .40341288321
21.810392052 .37386481043
1 p
9.6190135611 1.0000000000
2 p
4.1341549028 .59931625011
1.7549598851 .33979400209
1 p
.52801532318 1.0000000000
1 p
.15604837959 1.0000000000
4 d
104.85732970 .22649313036E-01
30.280080540 .13456249533
10.651497127 .36469674660
3.8705893430 .49046476885
1 d
1.3242996938 1.0000000000
*
br DZP
*
-> br DZ
-> br P
*
br P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.389 1.000
*
br (14s11p5d)[8s6p2d]
# br (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state Br(2P)
# SCF energy is -2572.3024420802 a.u. (virial theorem = 2.000000006)
# H.Horn, Feb. 1992
*
6 s
646294.75348 .20615850722E-03
96870.491392 .15992401103E-02
22048.447198 .83301704881E-02
6248.2248376 .33984208261E-01
2048.6949879 .11083601701
754.68840897 .27060245768
2 s
302.69314507 .40116627703
124.16908539 .32185006029
1 s
31.545155696 1.0000000000
1 s
14.030558293 1.0000000000
1 s
4.9445931882 1.0000000000
1 s
2.0762944587 1.0000000000
1 s
.41921631892 1.0000000000
1 s
.15986473399 1.0000000000
6 p
4187.7661005 .14495583977E-02
992.59486294 .12150916210E-01
320.16468871 .60899199249E-01
120.59203543 .20050091516
49.519381651 .40096555550
21.294360085 .36762342122
1 p
8.8572716973 1.0000000000
1 p
3.7058435039 1.0000000000
1 p
1.5691662166 1.0000000000
1 p
.46166784883 1.0000000000
1 p
.14188235841 1.0000000000
4 d
104.85278127 .22652436368E-01
30.280227728 .13457615554
10.650938834 .36476907990
3.8701993365 .49041203727
1 d
1.3242287757 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Br(2P) 14s11p5d <---
# SCF energy is -2572.3589643491 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 639578.64304 -.19858218277E-03 -.62521017184E-04 .24817251320E-04
# 95865.445241 -.15413497801E-02 -.48204033024E-03 .19202998022E-03
# 21819.144946 -.80151374352E-02 -.25483418453E-02 .10107420012E-02
# 6178.7943214 -.32749796447E-01 -.10416283834E-01 .41679120068E-02
# 2015.0263260 -.10746881365 -.36525928703E-01 .14571557312E-01
# 726.97779002 -.26889454291 -.99631920528E-01 .40835824346E-01
# 283.26036013 -.42041611904 -.21412568529 .89483640824E-01
# 115.90702674 -.28378690507 -.18607863969 .87273552587E-01
# 36.123617261 -.31543813975E-01 .46284025741 -.29337473397
# 15.531703010 .74264475279E-02 .64410577345 -.56670866711
# 4.7856832909 -.27727280651E-02 .82540975742E-01 .51059421204
# 2.0816559823 .13634365146E-02 -.14965541932E-01 .74770487121
# .42027539003 -.38123492092E-03 .35278366293E-02 .42145555569E-01
# .16068974324 .16153624817E-03 -.14905432715E-02 -.10659270550E-01
# eigenvalue -490.0518044 -65.1903812 -9.8623357
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# .75968178206E-05
# .58807808388E-04
# .30937689188E-03
# .12771753780E-02
# .44643998700E-02
# .12557835720E-01
# .27613801423E-01
# .27392782160E-01
# -.96412231692E-01
# -.19768709802
# .22668497065
# .52410426038
# -.68899352346
# -.53442637871
# eigenvalue -.9881384
# occupation 2.0000000
# 2p 3p 4p
# 4340.3338381 .14450133457E-02 -.58200248234E-03 -.15184895252E-03
# 1028.8114737 .12130952801E-01 -.49073723043E-02 -.12564918459E-02
# 331.97344816 .60822539491E-01 -.25257827335E-01 -.66240535582E-02
# 125.14348198 .20095722074 -.86953851874E-01 -.22384000367E-01
# 51.505231641 .40477799340 -.18936351455 -.50977398102E-01
# 22.276956961 .39571424196 -.17105931150 -.41392407132E-01
# 9.3389228540 .11015313663 .23707214919 .70458528163E-01
# 4.0119665749 -.91389614465E-03 .58982646301 .22326475969
# 1.6998287325 .24821924737E-02 .31702854683 .56323615590E-01
# .47191463130 -.57412751640E-03 .17973937542E-01 -.58078825961
# .14421565556 .16896860897E-03 -.14670385986E-02 -.55080248154
# eigenvalue -58.5455164 -7.4694575 -.4525610
# occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.6666667
# 3d
# 104.83214648 .22657923584E-01
# 30.271741881 .13459379756
# 10.648679957 .36473351563
# 3.8694361709 .49041265546
# 1.3238935342 .27137448248
# eigenvalue -3.2064812
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
2P(DZ) basis=br DZ
$ehtao
*
2P(DZ) ehtdata (4d20.14)
# SCF energy is -2572.3216875618 a.u.
#
1 s eigenvalue=-.49004878507123D+03 nsaos=8
.36985187132023D+00 .69562139355035D+00 .39752007654794D-01-.16036462967080D-01
.66993944793082D-02-.28970228218078D-02 .81258388655057D-03-.34359335739288D-03
2 s eigenvalue=-.65180120390772D+02 nsaos=8
-.12610310130631D+00-.37846711001944D+00 .56087767574339D+00 .53731422058105D+00
.62775090322790D-01-.70579063206259D-02 .17956650661855D-02-.77026870424506D-03
3 s eigenvalue=-.98590440139025D+01 nsaos=8
.50547753222266D-01 .16368560081882D+00-.36316242653203D+00-.51273747813198D+00
.53699435682323D+00 .75145353318684D+00 .40799522647353D-01-.10108621074234D-01
4 s eigenvalue=-.98640692417606D+00 nsaos=8
-.15485664808877D-01-.50733695061174D-01 .11985247267291D+00 .18098194996398D+00
-.23570386374548D+00-.52734371140430D+00 .68930893252478D+00 .53533459585456D+00
1 p eigenvalue=-.58545396597353D+02 nsaos=6
-.80718565151758D-01-.89622026111427D+00-.10829085302544D+00-.38784160341001D-02
.27203056189880D-03-.61295393203622D-04
2 p eigenvalue=-.74685601227765D+01 nsaos=6
.32741474044574D-01 .40566820958504D+00-.22563069475828D+00-.87508647159274D+00
-.22008361058754D-01 .14583620637849D-02
3 p eigenvalue=-.45079853997024D+00 nsaos=6
.84219874122570D-02 .10613274951058D+00-.76868494893630D-01-.28990592051468D+00
.54551535586546D+00 .60923072073314D+00
1 d eigenvalue=-.32059197938172D+01 nsaos=2
.84856708843141D+00 .27136476014877D+00
$end
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