|
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
|
|
|
The text file is also avilable here
# RCS #####################################################################
# $Id: mg,v 1.4 1992/08/27 16:30:53 ansgar Exp $
# $Log: mg,v $
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:24:16 chris
# basissets DZDP, TZDP added
#
# Revision 1.2 1992/08/12 14:09:37 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:38 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR MAGNESIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(1S) = -199.61463 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Mg(3P) in symmetry C3v:
# a = 1 b = 2
###############################################################################
#
*
mg SV
# mg (10s5p) / [4s1p] {5311/5}
# SCF energy is -199.53359311668 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Jan. 92
*
5 s
4953.8339196 -.57778967498E-02
745.18044154 -.43124761082E-01
169.21604972 -.19268216987
47.300672019 -.48641439116
14.461336973 -.42550894077
3 s
24.768174789 .87956969984E-01
2.4940945349 -.55165058128
.87807584533 -.53443294833
1 s
.87212782497E-01 1.0000000000
1 s
.33599293780E-01 1.0000000000
5 p
98.053010494 -.14480564601E-01
22.586932277 -.95495750787E-01
6.8391509842 -.30787672651
2.2332843818 -.49936292886
.71606599387 -.31503476213
*
mg SVP
*
-> mg SV
-> mg P
*
mg DZ
# mg (11s5p) / [6s2p] {521111/41}
# SCF energy is -199.5915911791 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
27472.334150 .66060357994E-03
4121.2426211 .50995317115E-02
938.08725539 .26037522158E-01
265.74694894 .99320095208E-01
86.890815391 .27056218981
2 s
31.518085008 .20077751829
12.105011298 .12837397095
1 s
2.6398546036
1 s
.90143194859
1 s
.10699143095
1 s
.40057589468E-01
4 p
98.060506609 .14482401205E-01
22.584713941 .95549793224E-01
6.8377400326 .30796448808
2.2333606339 .49945453511
1 p
.71625757083 .31472895581
*
mg DZP
*
-> mg DZ
-> mg P
*
mg DZDP
*
-> mg DZ
-> mg DP
*
mg TZ
# mg (12s6p) / [7s2p] {5121111/51}
# SCF energy is -199.6074427183 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
58088.349778 .29217969831E-03
8708.1180998 .22644236655E-02
1981.6224182 .11756039870E-01
560.43985997 .47569943176E-01
181.72976108 .15308047897
1 s
64.603335729 1.0000000000
2 s
24.742144670 .39883560596
10.024664716 .18188815212
1 s
2.6947441296 1.0000000000
1 s
.91145251920 1.0000000000
1 s
.10689673012 1.0000000000
1 s
.40091617095E-01 1.0000000000
5 p
179.83372724 .53819769156E-02
42.113096664 .39325751769E-01
13.117353775 .15749044059
4.6229435410 .35940560820
1.6685785801 .45516229985
1 p
.58547797230 .21970491588
*
mg TZP
*
-> mg TZ
-> mg P
*
mg TZDP
*
-> mg TZ
-> mg DP
*
mg P
# additional p function
# taken from the SV.3p basis set, the steeper p-GTO.
*
1 p
.18914796195 1.0000000000
*
mg DP
# two additional p-GTOs
# taken from the SV.3p basis set.
*
1 p
.18914796195 1.0000000000
1 p
.53768755187E-01 1.0000000000
*
mg SV.3P
# mg (10s7p) / [4s3p] {5311/511}
# 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1)
# SCF energy is -199.4720044012 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
4964.1331917 -.57324228076E-02
746.72601940 -.42788135095E-01
169.56695071 -.19123033024
47.395310151 -.48326094952
14.491641970 -.42396255869
3 s
24.754305965 .87908091759E-01
2.5007568951 -.54427662994
.88156265189 -.52523720057
1 s
.10136624132 1.0000000000
1 s
.50481068188E-01 1.0000000000
5 p
114.30289954 .11033416920E-01
26.458208140 .74926236289E-01
8.0852283010 .25759237028
2.7020881010 .46052158869
.89729848769 .37053816196
1 p
.18914796195 1.0000000000
1 p
.53768755187E-01 1.0000000000
*
mg DZ.3P
# mg (11s7p) / [6s4p] {521111/4111}
# 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1)
# SCF energy is -199.5278024856 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Feb. 92
*
5 s
27453.814001 .65683303988E-03
4118.4691079 .50703763055E-02
937.45883757 .25887538924E-01
265.57642922 .98728585135E-01
86.849713306 .26877469045
2 s
31.517220998 .19919576032
12.109215944 .12743944966
1 s
2.6479908072 1.0000000000
1 s
.90872699226 1.0000000000
1 s
.11706142006 1.0000000000
1 s
.49080328032E-01 1.0000000000
4 p
116.68754989 .11274385004E-01
27.023386857 .76867752822E-01
8.2682272988 .26626690014
2.7725122056 .48191288070
1 p
.92529418909 1.0000000000
1 p
.21329470008 1.0000000000
1 p
.56330047016E-01 1.0000000000
*
mg TZ.3P
# mg (12s9p) / [7s5p] {5121111/51111}
# 3P state, i.e. 1s(2)2s(2)2p(2)3s(1)3p(1)
# SCF energy is -199.5424458184 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Feb. 92
*
5 s
58051.884120 .29042891394E-03
8702.6376241 .22508549949E-02
1980.3735347 .11685371788E-01
560.09818941 .47278554307E-01
181.64072472 .15208046719
1 s
64.593283995 1.0000000000
2 s
24.755187585 .39693399883
10.036848853 .18153666988
1 s
2.7009475763 1.0000000000
1 s
.91665518464 1.0000000000
1 s
.11394358002 1.0000000000
1 s
.47282775862E-01 1.0000000000
5 p
357.54178646 .16684938128E-02
84.545200365 .13270256553E-01
26.869515353 .61395470968E-01
9.8692679750 .18549592688
3.8737984311 .35089793585
1 p
1.5371928836 1.0000000000
1 p
.60079782268 1.0000000000
1 p
.13311778812 1.0000000000
1 p
.41813167672E-01 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Mg(1S) 10s6p (uncontracted) <---
# SCF energy is -199.5951058752 a.u. (virial theorem = 2.000000002)
# obtained from Huzinaga 10s6p E(1S)=-199.59249470 by reoptimization
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 13319.268468 .16828751222E-02 -.42863519846E-03 -.83054318155E-04
# 2000.0150191 .12897496206E-01 -.32423624411E-02 -.62433781088E-03
# 455.19271653 .63556988410E-01 -.16837403447E-01 -.32796151178E-02
# 128.48673817 .21927847318 -.59976527327E-01 -.11574351165E-01
# 41.351384915 .45663755406 -.16548232935 -.33098506452E-01
# 14.279772945 .37330364873 -.18357494827 -.36524251264E-01
# 2.8668232554 .32686197480E-01 .49897161379 .11279296409
# .96297988135 -.78049169207E-02 .62157549830 .27395492398
# .10862590148 .21462228625E-02 .32044695091E-01 -.56905764650
# .41703479447E-01 -.11068891123E-02 -.13209059260E-01 -.53831305234
# eigenvalue -49.0240689 -3.7643036 -.2526310
# occupation 2.0000000 2.0000000 2.0000000
# 2p
# 179.75193336 .53858660729E-02
# 42.093541573 .39349056678E-01
# 13.114082834 .15749274262
# 4.6217644862 .35953874046
# 1.6675481683 .45523442654
# .58511248260 .21948345013
# eigenvalue -2.2796157
# occupation 3 * 2.0000000
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> Mg(3P) 11s7p (uncontracted) <---
# SCF energy is -199.5293790471 a.u. (virial theorem = 1.999999992)
# optimized for excited state 3P : 3s^1 4p^1
# ground state energy E(1S)= -199.5984317373 a.u. (virial theorem=1.999971157)
# H.Horn, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 29132.938654 .63542705743E-03 .15935851812E-03 -.32337137676E-04
# 4370.2966847 .49003825382E-02 .12545326996E-02 -.25705977907E-03
# 994.87879121 .25083217436E-01 .63219461841E-02 -.12779864648E-02
# 281.69050871 .95985840943E-01 .25994352107E-01 -.53705843977E-02
# 91.647568947 .26773470829 .75682099167E-01 -.15312957811E-01
# 32.818648139 .44725143722 .17782475050 -.38110977754E-01
# 12.388082718 .29333549513 .14392791460 -.29228398331E-01
# 2.8157771959 .22237967890E-01 -.51487958481 .12056479147
# .95049339018 -.43825842196E-02 -.60614751047 .29291727116
# .12216652024 .14294140286E-02 -.34936567874E-01 -.49876841199
# .52055320118E-01 -.76353737337E-03 .14050756517E-01 -.60996442737
# eigenvalue -49.0801076 -3.8127947 -.3375738
# occupation 2.0000000 2.0000000 1.0000000
# 2p 3p
# 116.66389338 .10959350699E-01 .17810389705E-02
# 27.014357748 .74750919892E-01 .12095558358E-01
# 8.2624508072 .25893603645 .43692323154E-01
# 2.7695296096 .46859278715 .77785959406E-01
# .92354351828 .38690288767 .81517072802E-01
# .21124773773 .44535743753E-01 -.27560442626
# .56076230886E-01 -.71098699660E-02 -.82446975209
# eigenvalue -2.3310958 -.1780012
# occupation 3 * 2.0000000 3 * .3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
1S(DZ) basis=mg DZ
$ehtao
*
1S(DZ) ehtdata (4d20.14)
# SCF energy is -199.5915911791 a.u.
#
1 s eigenvalue=-.49028341455777D+02 nsaos=6
-.38165132823802D+00-.69665884578521D+00-.20105821126281D-01 .41086325086304D-02
-.11275228322960D-02 .56467909935498D-03
2 s eigenvalue=-.37638789858305D+01 nsaos=6
-.10389284127519D+00-.29861991388622D+00 .55197103989448D+00 .56619670408412D+00
.23866638987237D-01-.93684255059239D-02
3 s eigenvalue=-.25243474608446D+00 nsaos=6
-.20081829373325D-01-.59554317260324D-01 .12872963211651D+00 .26042675641024D+00
-.60207378973870D+00-.51066358607355D+00
1 p eigenvalue=-.22777762356903D+01 nsaos=2
.79470959620810D+00 .31472895598934D+00
$end
back to up page
|
