|
karlsruhe
|
|
DOK.ps,
GENBAS,
GENBAS.html,
K2Cl,
README,
README.html,
TZV,
al,
al.html,
ar,
ar.html,
as,
as.html,
b,
b.html,
be,
be.html,
br,
br.html,
c,
c.html,
ca,
ca.html,
cl,
cl.html,
co,
co.html,
cr,
cr.html,
cu,
cu.html,
f,
f.html,
fe,
fe.html,
ga,
ga.html,
ge,
ge.html,
h,
h.html,
he,
he.html,
k,
k.html,
kr,
kr.html,
li,
li.html,
methane,
methane.html,
mg,
mg.html,
mn,
mn.html,
mop6,
n,
n.html,
na,
na.html,
ne,
ne.html,
neopentane,
neopentane.html,
ni,
ni.html,
o,
o.html,
p,
p.html,
s,
s.html,
sc,
sc.html,
scf-ecp.data,
scf-svp.data,
se,
se.html,
si,
si.html,
ti,
ti.html,
turpac,
typescript,
v,
v.html,
xe,
xe.html,
zn,
zn.html,
zr,
zr.html
|
|
|
# RCS #####################################################################
# $Id: c,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: c,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:17:43 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 13:54:31 chris
# Polarisationsfunktion SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:05:41 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR CARBON
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -37.688619 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for C(3P) in symmetry I:
# a = 3/4 b = 3/2
###############################################################################
#
*
c SV
# c (7s4p) / [3s2p] {511/31}
# SCF energy is -37.6411433792 a.u. (virial theorem = 2.000000001)
# A. Schaefer, Dec. 91
*
5 s
1238.4016938 .54568832082E-02
186.29004992 .40638409211E-01
42.251176346 .18025593888
11.676557932 .46315121755
3.5930506482 .44087173314
1 s
.40245147363 1.0000000000
1 s
.13090182668 1.0000000000
3 p
9.4680970621 .38387871728E-01
2.0103545142 .21117025112
.54771004707 .51328172114
1 p
.15268613795 1.0000000000
*
c SVP
*
-> c SV
-> c P
*
c DZ
# c (8s4p) / [4s2p] {5111/31}
# SCF energy is -37.6763463602 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
3623.8613 .16339191E-02
544.04621 .12521701E-01
123.74338 .62113914E-01
34.763209 .21817729
10.933333 .49800431
1 s
3.5744765 1.0000000
1 s
.57483245 1.0000000
1 s
.17303640 1.0000000
3 p
9.4432819 .37895451E-01
2.0017986 .20818177
.54629718 .50474166
1 p
.15202684 1.0000000
*
c DZP
*
-> c DZ
-> c P
*
c TZ
# c (10s6p) / [6s3p] {511111/411}
# SCF energy is -37.6872906161 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
8506.0384 .53373664E-03
1275.7329 .41250232E-02
290.31187 .21171337E-01
82.056200 .82417860E-01
26.479641 .24012858
1 s
9.2414585 1.0000000
1 s
3.3643530 1.0000000
1 s
.87174164 1.0000000
1 s
.36352352 1.0000000
1 s
.12873135 1.0000000
4 p
34.709496 .53300974E-02
7.9590883 .35865814E-01
2.3786972 .14200299
.81540065 .34203105
1 p
.28953785 1.0000000
1 p
.10084754 1.0000000
*
c TZP
*
-> c TZ
-> c P
*
c P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
1 d
.80 1.00
*
c (7s3p)[3s2p]
# c (7s3p) / [3s2p] {511/21}
# SCF energy is -37.62625307823 a.u. (virial theorem = 1.999999998)
# A. Schaefer, Dec. 91
*
5 s
1239.7829568 .54017531288E-02
186.49735863 .40230023010E-01
42.298376475 .17848214022
11.690761056 .45880439952
3.5978653955 .43734504897
1 s
.40439668891 1.0000000000
1 s
.13236133750 1.0000000000
2 p
4.1945352052 .11012080964
.85666074469 .45636078060
1 p
.20131313861 1.0000000000
*
c (7s3p)[4s2p]
# c (7s3p) / [4s2p] {4111/21}
# SCF energy is -37.6540683159 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
4 s
1349.5711 .50364702E-02
202.96735 .37635626E-01
46.034897 .16922676
12.699703 .45303572
1 s
3.8354408 1.0000000
1 s
.57374145 1.0000000
1 s
.17499095 1.0000000
2 p
4.1909493 .10725319
.85488498 .44590837
1 p
.19996165 1.0000000
*
c (9s5p)[5s3p]
# c (9s5p) / [5s3p] {51111/311}
# SCF energy is -37.6855745030 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
7156.1744 .66988763E-03
1073.4735 .51710089E-02
244.30656 .26402449E-01
69.083462 .10093194
22.340963 .28028660
1 s
7.8524164 1.0000000
1 s
2.8791374 1.0000000
1 s
.51948151 1.0000000
1 s
.15931983 1.0000000
3 p
18.736005 .14006437E-01
4.1363791 .86868306E-01
1.2005194 .28998418
1 p
.38348479 1.0000000
1 p
.12129456 1.0000000
*
c (11s7p)[6s4p]
# c (11s7p) / [6s4p] {611111/4111}
# SCF energy is -37.6880139943 a.u. (virial theorem = 1.999999999)
# H. Horn, Aug. 91
*
6 s
19841.320922 .20468941425E-03
2973.8160397 .15876438577E-02
676.76273458 .82676073874E-02
191.50652860 .33775815840E-01
62.183134621 .11185393691
22.016068212 .28924704803
1 s
8.1594761071 1.0000000000
1 s
3.0814906390 1.0000000000
1 s
.75493938907 1.0000000000
1 s
.31545474530 1.0000000000
1 s
.11840494577 1.0000000000
4 p
61.642946368 .20797205802E-02
14.446763595 .15208212944E-01
4.4418116527 .65210381152E-01
1.5716359069 .19440821834
1 p
.59783208736 1.0000000000
1 p
.23013919767 1.0000000000
1 p
.86629524160E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 7s3p (uncontracted) <---
# SCF energy is -37.6565174585 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 7s3p E(3P)=-37.655894
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1271.5714 .54228327E-02 -.11512365E-02
# 191.27432 .40356749E-01 -.88264058E-02
# 43.392595 .17922619 -.40185282E-01
# 11.998009 .45962874 -.12702925
# 3.6695310 .44563156 -.18901023
# .53841468 .33302872E-01 .50578771
# .16689116 -.93393852E-02 .61213186
# eigenvalue -11.3220893 -.7021449
# occupation 2.0000000 2.0000000
# 2p
# 4.1828222 .11206044
# .85323356 .46531413
# .19961688 .62343194
# eigenvalue -.4215720
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 7s4p <---
# SCF energy is -37.6713238209 a.u. (virial theorem = 1.999999999)
# derived from Huzinaga 7s4p E(3P)=-37.67068424327
# A. Schaefer, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 1270.5301052 .54277179945E-02 .11517816604E-02
# 191.11830702 .40390801368E-01 .88330728842E-02
# 43.357308107 .17935160223 .40190850229E-01
# 11.987145075 .45980210150 .12710738855
# 3.6654757960 .44545161726 .18867244380
# .53461340930 .33188536007E-01 -.51089165657
# .16568997405 -.93531020550E-02 -.60705906531
# eigenvalue -11.3189308 -.7036137
# occupation 2.0000000 2.0000000
# 2p
# 9.4368549596 -.38117954979E-01
# 2.0007191328 -.20947444436
# .54554410870 -.50820143484
# .15173459476 -.46915436185
# eigenvalue -.4298828
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 8s4p (uncontracted) <---
# SCF energy is -37.6799386912 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 8s4p E(3P)=-37.679844
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 3073.5598 .18129541E-02 -.38948825E-03
# 461.58318 .13862190E-01 -.29313655E-02
# 105.03612 .67735848E-01 -.15125278E-01
# 29.566766 .22821137 -.51940644E-01
# 9.4114101 .46342855 -.13957089
# 3.1983980 .36285876 -.16003060
# .52802643 .22521529E-01 .53141976
# .16195485 -.55412753E-02 .59154348
# eigenvalue -11.3235492 -.7038150
# occupation 2.0000000 2.0000000
# 2p
# 9.4377295 .38123653E-01
# 2.0013198 .20947288
# .54567297 .50838490
# .15170783 .46901261
# eigenvalue -.4301079
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 9s5p (uncontracted) <---
# SCF energy is -37.6856995096 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 9s5p E(3P)=-37.685269
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 6779.8407 .67743993E-03 -.14303428E-03
# 1017.1528 .52203506E-02 -.11308282E-02
# 231.56569 .26614893E-01 -.56273813E-02
# 65.547247 .10057671 -.23034660E-01
# 21.253154 .27372996 -.63681151E-01
# 7.5339269 .44974309 -.14994548
# 2.8030910 .28659067 -.12805948
# .52150458 .15267841E-01 .54477282
# .15956779 -.32075227E-02 .58031674
# eigenvalue -11.3246086 -.7045975
# occupation 2.0000000 2.0000000
# 2p
# 18.734296 .14004164E-01
# 4.1361590 .86851847E-01
# 1.2004242 .28992615
# .38346300 .49994869
# .12129053 .34466240
# eigenvalue -.4321963
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 10s6p (uncontracted) <---
# SCF energy is -37.6874316284 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 10s6p E(3P)=-37.687335
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 8124.7846 .54040925E-03 .11516372E-03
# 1218.6150 .41746595E-02 .89246652E-03
# 277.33591 .21387534E-01 .46043019E-02
# 78.434262 .82660821E-01 .18324844E-01
# 25.385731 .23591836 .56043900E-01
# 8.9443122 .43453741 .12729000
# 3.3032969 .34438470 .16967918
# .89496345 .38755549E-01 -.14579426
# .36082753 -.90605070E-02 -.59828061
# .12777370 .24091234E-02 -.39071115
# eigenvalue -11.3249067 -.7054242
# occupation 2.0000000 2.0000000
# 2p
# 34.710290 .53295442E-02
# 7.9587782 .35870752E-01
# 2.3785850 .14198920
# .81545593 .34199455
# .28954165 .46418062
# .10083771 .25065454
# eigenvalue -.4330778
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 11s7p (uncontracted) <---
# SCF energy is -37.6882229194 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(3P)=-37.688079
# recommended contraction (Huzinaga) 11s/6s (611111) 7p/4p (4111)
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 17136.260 .21297145E-03 -.45476017E-04
# 2568.6539 .16514258E-02 -.35120108E-03
# 584.59973 .85788996E-02 -.18455368E-02
# 165.49971 .34786051E-01 -.75062567E-02
# 53.872281 .11222929 -.25453753E-01
# 19.262700 .27273134 -.66327829E-01
# 7.3334330 .42567628 -.13644994
# 2.8791668 .27958262 -.14525401
# .77459872 .24471343E-01 .23375465
# .31064459 -.59621592E-02 .58991936
# .11638640 .17165312E-02 .31832326
# eigenvalue -11.3253098 -.7055545
# occupation 2.0000000 2.0000000
# 2p
# 61.642525 .20761020E-02
# 14.445470 .15182569E-01
# 4.4416879 .65102131E-01
# 1.5714140 .19408236
# .59785281 .36840522
# .23015580 .41491852
# .86617130E-01 .18225177
# eigenvalue -.4332559
# occupation 3 * .6666667
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> C(3P) 13s9p (uncontracted) <---
# SCF energy is -37.6885559696 a.u. (virial theorem = 2.000000000)
# H. Horn, Dec. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 67087.813166 -.38736304723E-04 -.82706522911E-05
# 10049.384208 -.30107918112E-03 -.63963617588E-04
# 2287.0702877 -.15787919509E-02 -.33833201312E-03
# 647.74689651 -.66087093224E-02 -.14067040731E-02
# 211.29230387 -.23367121893E-01 -.50879202937E-02
# 76.248946314 -.70420720456E-01 -.15459626934E-01
# 29.661575647 -.17360344621 -.41227066538E-01
# 12.199193223 -.32292304423 -.84526673141E-01
# 5.2443906221 -.37157436752 -.14312878333
# 2.2966669221 -.17492259209 -.96025485616E-01
# .71275520379 -.11356841026E-01 .29449235359
# .28087924161 .16859350721E-02 .58224736046
# .10858483799 -.60698362263E-03 .26977605438
# eigenvalue -11.3254815 -.7056045
# occupation 2.0000000 2.0000000
# 2p
# 178.85835918 .33895979001E-03
# 42.401943041 .28064421031E-02
# 13.605610658 .13701288037E-01
# 5.0082409856 .48245531971E-01
# 2.0138074938 .13329541848
# .85804096034 .26735075900
# .37212604124 .36883269064
# .16122513326 .31148507828
# .68133591682E-01 .97285742166E-01
# eigenvalue -.4333201
# occupation 3 * .6666667
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=c DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -37.6763463602 a.u.
#
1 s eigenvalue=-.11324983118500D+02 nsaos=4
.64785651691279D+00 .41810359860568D+00 .33830986275573D-01-.88586444922491D-02
2 s eigenvalue=-.70218441939645D+00 nsaos=4
-.15937069279492D+00-.20126538254679D+00 .47816986497381D+00 .64795127116498D+00
1 p eigenvalue=-.43019146689968D+00 nsaos=2
.66821787395888D+00 .46942233098564D+00
$end
|
