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# RCS #####################################################################
# $Id: o,v 1.5 1992/10/08 15:19:01 ansgar Exp $
# $Log: o,v $
# Revision 1.5 1992/10/08 15:19:01 ansgar
# basis 'o (13s8p)[8s5p]' added
#
# Revision 1.4 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.3 1992/08/14 11:20:45 chris
# comments to additional d-GTO
#
# Revision 1.2 1992/08/12 14:00:49 chris
# Polarisationsfunktionen SVP, DZP, TZP
#
# Revision 1.1 1992/04/28 11:06:52 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR OXYGEN
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -74.809398 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for O(3P) in symmetry I:
# a = 15/16 b = 9/8
###############################################################################
#
*
o SV
# o (7s4p) / [3s2p] {511/31}
# SCF energy is -74.71374601625 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Jan. 92
*
5 s
2266.1767785 -.53431809926E-02
340.87010191 -.39890039230E-01
77.363135167 -.17853911985
21.479644940 -.46427684959
6.6589433124 -.44309745172
1 s
.80975975668 1.0000000000
1 s
.25530772234 1.0000000000
3 p
17.721504317 .43394573193E-01
3.8635505440 .23094120765
1.0480920883 .51375311064
1 p
.27641544411 1.0000000000
*
o SVP
*
-> o SV
-> o P
*
o DZ
# o (8s4p) / [4s2p] {5111/31}
# SCF energy is -74.7737321990 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
6773.3747 .17266130E-02
1016.7970 .13246484E-01
231.26738 .66026157E-01
65.008454 .23528361
20.499808 .54976236
1 s
6.7160664 1.0000000
1 s
1.1471572 1.0000000
1 s
.33423251 1.0000000
3 p
17.694264 .43590224E-01
3.8536027 .23178087
1.0467465 .51455969
1 p
.27586043 1.0000000
*
o DZP
*
-> o DZ
-> o P
*
o TZ
# o (10s6p) / [6s3p] {511111/311}
# SCF energy is -74.8062891051 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
15902.647459 .51499803703E-03
2384.9537829 .39819764428E-02
542.71957182 .20476971922E-01
153.40407874 .80262367915E-01
49.545716140 .23766839947
1 s
17.339649897 1.0000000000
1 s
6.3303355272 1.0000000000
1 s
1.6995882201 1.0000000000
1 s
.68954491271 1.0000000000
1 s
.23936028181 1.0000000000
4 p
63.270524011 .60709205960E-02
14.623312295 .41947688723E-01
4.4489518003 .16156883988
1.5281513180 .35682779292
1 p
.52997315870 1.0000000000
1 p
.17509445998 1.0000000000
*
o TZP
*
-> o TZ
-> o P
*
o P
# additional d-GTO
# Ref.: R. Ahlrichs 12.08.92
*
1 d
1.20 1.00
*
o (9s5p)[5s3p]
# o (9s5p) / [5s3p] {51111/311}
# SCF energy is -74.8006908746 a.u. (virial theorem = 2.000000000)
# H. Horn, Aug. 91
*
5 s
12893.591 .68925425E-03
1934.0944 .53219137E-02
440.17272 .27204986E-01
124.50256 .10440289
40.348992 .29167338
1 s
14.272049 1.0000000
1 s
5.2801975 1.0000000
1 s
1.0132723 1.0000000
1 s
.30289806 1.0000000
3 p
34.496525 .15918063E-01
7.7566556 .99747619E-01
2.2820825 .31049198
1 p
.71692873 1.0000000
1 p
.21462061 1.0000000
*
o (11s7p)[6s4p]
# o (11s7p) / [6s4p] {611111/4111}
# SCF energy is -74.8080601330 a.u. (virial theorem = 1.999999993)
# H. Horn, Sep. 91
*
6 s
37657.263973 .19937588976E-03
5643.8432204 .15467736089E-02
1284.3737405 .80624718411E-02
363.42058871 .33054021937E-01
117.98037486 .11064455748
41.772358191 .29262864971
1 s
15.491003049 1.0000000000
1 s
5.8508422664 1.0000000000
1 s
1.5086020933 1.0000000000
1 s
.61501417597 1.0000000000
1 s
.22326602511 1.0000000000
4 p
111.52606878 .23837946851E-02
26.204597527 .17836357878E-01
8.1549873839 .77215526527E-01
2.9191673841 .21704710812
1 p
1.1041777354 1.0000000000
1 p
.41351565519 1.0000000000
1 p
.14812842793 1.0000000000
*
o (13s8p)[8s5p]
# o (13s8p) / [8s5p] {61111111/41111}
# SCF energy is -74.8091962776 a.u. (virial theorem = 1.999999998)
# A. Schaefer, Oct. 92
*
6 s
125915.61442 .38964498551E-04
18852.624840 .30296823105E-03
4289.0658708 .15904065057E-02
1214.2628862 .66652193185E-02
395.78286575 .23685471201E-01
142.57270426 .72165204577E-01
1 s
55.275892588 1.0000000000
1 s
22.654506702 1.0000000000
1 s
9.7161217805 1.0000000000
1 s
4.2513578184 1.0000000000
1 s
1.3698362649 1.0000000000
1 s
.53317857224 1.0000000000
1 s
.20130266783 1.0000000000
4 p
191.09994222 .85671595441E-03
45.213723218 .68356634543E-02
14.349887975 .31913523008E-01
5.2421108385 .10436355617
1 p
2.0791956302 1.0000000000
1 p
.84269715420 1.0000000000
1 p
.33611512725 1.0000000000
1 p
.12863218344 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 7s4p <---
# SCF energy is -74.7665645644 a.u. (virial theorem = 1.999999999)
# A. Schaefer, Jan. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 2327.9167817 .52968602726E-02 .11945376818E-02
# 350.15724053 .39492665121E-01 .92244716234E-02
# 79.499727983 .17688010693 .42150138501E-01
# 22.089099371 .45777158380 .13715045156
# 6.8079715288 .44701606563 .19367856294
# 1.0583099799 .36099406706E-01 -.51538373776
# .31796760408 -.90904713588E-02 -.60949524997
# eigenvalue -20.6560873 -1.2381752
# occupation 2.0000000 2.0000000
# 2p
# 17.686778907 .43041934700E-01
# 3.8524774086 .22891435346
# 1.0457986070 .50847411729
# .27544922915 .46068091731
# eigenvalue -.6225381
# occupation 3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 8s4p (uncontracted) <---
# SCF energy is -74.7817476656 a.u. (virial theorem = 1.999999999)
# derived from Huzinaga 8s4p E(3P)=-74.781538
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 5573.3627 .17913105E-02 .41022263E-03
# 836.99227 .13709291E-01 .30815880E-02
# 190.49926 .67154618E-01 .16031590E-01
# 53.715301 .22792088 .55343587E-01
# 17.207734 .46295854 .15164461
# 5.9010336 .36132648 .16023081
# 1.0378736 .24440506E-01 -.53896370
# .30935902 -.52168309E-02 -.59042102
# eigenvalue -20.6638055 -1.2386196
# occupation 2.0000000 2.0000000
# 2p
# 17.688681 .43041397E-01
# 3.8533398 .22890844
# 1.0459322 .50861920
# .27538680 .46058017
# eigenvalue -.6228461
# occupation 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 9s5p (uncontracted) <---
# SCF energy is -74.8009952463 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 9s5p E(3P)=-74.800574
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 11852.489 -.70062542E-03 -.15746708E-03
# 1778.2376 -.53979071E-02 -.12464543E-02
# 404.86597 -.27528020E-01 -.61987459E-02
# 114.65683 -.10399287 -.25508695E-01
# 37.279031 -.28195736 -.70617253E-01
# 13.334415 -.44930328 -.16521197
# 5.0384758 -.27260162 -.11797811
# 1.0135996 -.15559140E-01 .55738473
# .30249599 .26084789E-02 .57284834
# eigenvalue -20.6664421 -1.2416470
# occupation 2.0000000 2.0000000
# 2p
# 34.493314 -.15903037E-01
# 7.7561941 -.99648145E-01
# 2.2819743 -.31016678
# .71690994 -.49039429
# .21460966 -.33727732
# eigenvalue -.6289582
# occupation 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 10s6p (uncontracted) <---
# SCF energy is -74.8065779680 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 10s6p E(3P)=-74.806322
# recommended contraction (Huzinaga) : 10s/6s (511111) 6p/3p (411)
# H. Horn, Aug. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 14991.723 .52249575E-03 -.11848977E-03
# 2248.4826 .40374612E-02 -.91983601E-03
# 511.71339 .20719850E-01 -.47451771E-02
# 144.74257 .80507419E-01 -.19058925E-01
# 46.915437 .23253151 -.58987354E-01
# 16.604417 .43302217 -.13700408
# 6.1647931 .34753093 -.17456573
# 1.7274919 .41826199E-01 .16766944
# .68000309 -.82132113E-02 .60302050
# .23657026 .23972506E-02 .37285173
# eigenvalue -20.6674790 -1.2437310
# occupation 2.0000000 2.0000000
# 2p
# 63.272897 .60684128E-02
# 14.623325 .41937243E-01
# 4.4489426 .16150339
# 1.5282783 .35668783
# .52999141 .44771744
# .17507949 .24503366
# eigenvalue -.6311693
# occupation 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 11s7p (uncontracted) <---
# SCF energy is -74.8084940978 a.u. (virial theorem = 2.000000000)
# derived from Huzinaga 11s7p E(3P)=-74.808190
# recommended contraction (Huzinaga) : 11s/6s (611111) 7p/4p (4111)
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 31513.387 .20675594E-03 -.47017278E-04
# 4723.6215 .16035650E-02 -.36300903E-03
# 1075.0497 .83351636E-02 -.19103702E-02
# 304.35658 .33882646E-01 -.77855275E-02
# 99.110958 .11003865 -.26653235E-01
# 35.514494 .27039864 -.70482739E-01
# 13.589431 .42478876 -.14669763
# 5.3671979 .28207799 -.14713932
# 1.5207608 .27027644E-01 .24601245
# .59596315 -.51631557E-02 .59318207
# .21724940 .16487881E-02 .31087688
# eigenvalue -20.6682476 -1.2441071
# occupation 2.0000000 2.0000000
# 2p
# 111.54083 .23760396E-02
# 26.206626 .17779733E-01
# 8.1558175 .76975829E-01
# 2.9192077 .21638108
# 1.1043409 .37480569
# .41359128 .39512576
# .14811770 .17797466
# eigenvalue -.6316727
# occupation 3 *1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 13s9p (uncontracted) <---
# SCF energy is -74.8092645485 a.u. (virial theorem = 2.000000000)
# H. Horn, Sep. 91
###############################################################################
# exponents coefficients
# 1s 2s
# 117956.42999 .39774548428E-04 .90410581147E-05
# 17669.287999 .30915387064E-03 .69951660648E-04
# 4021.2265001 .16211513974E-02 .36983114976E-03
# 1138.8877998 .67868890594E-02 .15394474398E-02
# 371.49205000 .24006936978E-01 .55694350028E-02
# 134.06456003 .72445446159E-01 .17003219806E-01
# 52.183088004 .17884121674 .45592967325E-01
# 21.513704004 .33020125680 .94226391400E-01
# 9.2948187011 .36667686540 .15455126115
# 4.1053928004 .16295902003 .83350155628E-01
# 1.3579258002 .11219534385E-01 -.31784066858
# .52851143999 -.82837221769E-03 -.57736920272
# .20008861001 .50401454686E-03 -.25663402738
# eigenvalue -20.6685854 -1.2442669
# occupation 2.0000000 2.0000000
# 2p
# 320.17510998 .39309111571E-03
# 75.897509995 .32838404104E-02
# 24.402737002 .16365954388E-01
# 9.0561978010 .58317078434E-01
# 3.6778342005 .15419883499
# 1.5665478002 .28387913472
# .66994431015 .35973202386
# .28165237008 .29196129760
# .11396168003 .94963584146E-01
# eigenvalue -.6318654
# occupation 3 * 1.3333333
###############################################################################
*
###############################################################################
# atomic SCF calculation of ---> O(3P) 15s10p <---
# SCF energy is -74.8093692055 a.u. (virial theorem = 2.000000000)
# A. Schaefer, Apr. 92
###############################################################################
# exponents coefficients
# 1s 2s
# 314091.12993 .11701493966E-04 .26540028603E-05
# 47032.238780 .90984439116E-04 .20653050380E-04
# 10702.418098 .47829943458E-03 .10850496820E-03
# 3030.9871199 .20149866862E-02 .45837297636E-03
# 988.63748919 .72765931357E-02 .16590078462E-02
# 356.81400701 .23138489422E-01 .53418913644E-02
# 139.07035392 .64682571756E-01 .15266816788E-01
# 57.525327569 .15358022178 .38421222005E-01
# 24.892628576 .28814839106 .80738537963E-01
# 11.145154872 .36435254120 .13519688898
# 5.0575108369 .22085950122 .12728218337
# 2.0440994896 .30609422750E-01 -.98920828010E-01
# .92440583567 -.17700936942E-02 -.42647791837
# .39521927972 .14432101206E-02 -.47789742547
# .16547550212 -.16379505332E-03 -.15140035903
# eigenvalue -20.6686400 -1.2443067
# occupation 2.0000000 2.0000000
# 2p
# 525.58303292 .16666394497E-03
# 124.58435637 .14337514745E-02
# 40.331274800 .75508663680E-02
# 15.176381649 .28600611291E-01
# 6.2453445166 .84341067513E-01
# 2.7331146102 .18737470935
# 1.2275187448 .29790480751
# .54934948776 .33862791488
# .24184172107 .24730316384
# .10252701290 .70065915810E-01
# eigenvalue -.6318979
# occupation 3 * 1.3333333
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=o DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -74.7737321990 a.u.
#
1 s eigenvalue=-.20665489656199D+02 nsaos=4
.63772666314986D+00 .42526453303986D+00 .38154043643053D-01-.88857956254846D-02
2 s eigenvalue=-.12349138129068D+01 nsaos=4
-.16821452221095D+00-.21028350893935D+00 .47924385737090D+00 .65440628964386D+00
1 p eigenvalue=-.62276862957683D+00 nsaos=2
.68588761021160D+00 .46085975800418D+00
$end
|
