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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: se,v 1.3 1992/08/27 16:30:53 ansgar Exp $
# $Log: se,v $
# Revision 1.3 1992/08/27 16:30:53 ansgar
# Basissatzverweise muessen das Elementsymbol enthalten.
#
# Revision 1.2 1992/08/14 13:07:26 chris
# basissets SVP, DZP
#
# Revision 1.1 1992/04/28 11:06:59 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR SELENIUM
# (fully optimized)
#
###############################################################################
# HF limit : E(3P) = -2399.8676 a.u. (C. Froese Fischer, 1977)
###############################################################################
# Roothaan parameters for Se(3P) in symmetry I:
# a = 15/16 b = 9/8
###############################################################################
#
*
se SV
# se (14s10p5d) / [5s4p2d] {63311/5311/41}
# optimized for atomic ground state 3P
# SCF energy is -2399.5175767938 a.u. (virial theorem = 1.999999997)
# A. Schaefer, Feb. 92
*
6 s
106612.20027 .14274889113E-02
16007.604701 .10943525114E-01
3642.1699707 .54374171596E-01
1028.5912993 .19018092947
335.30298888 .38913021696
115.80129154 .30620207088
3 s
222.93325020 -.11198808009
26.726257934 .64752124207
11.124501923 .44241976651
3 s
19.888520061 -.22857227762
3.3668473803 .73591359951
1.5249277839 .44330199577
1 s
.29630037912 1.0000000000
1 s
.11009288974 1.0000000000
5 p
1455.9068120 .88203597043E-02
343.75101831 .66875851967E-01
109.29554964 .26640578080
39.707711022 .53834928422
14.950185232 .36303281993
3 p
8.0208962094 .34153807025
3.2934649756 .57257906583
1.4058602438 .25549813222
1 p
.45076123226 1.0000000000
1 p
.13353413325 1.0000000000
4 d
94.494024044 .23490101098D-01
27.188185260 .13747735767D+00
9.5091567352 .36649929124D+00
3.4170516853 .48750989884D+00
1 d
1.1479590083 .27657943383D+00
*
se SVP
*
-> se SV
-> se P
*
se DZ
# se (14s11p5d) / [8s6p2d] {62111111/331211/41}
# optimized for atomic ground state 3P
# SCF energy is -2399.7539361822 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
*
6 s
609461.56165 .20666334290E-03
91349.728469 .16031495925E-02
20791.844910 .83504137596E-02
5892.0009402 .34066587387E-01
1931.5795523 .11113199915
711.02173299 .27160877452
2 s
284.76563000 .40353358477
116.67280336 .32201537581
1 s
29.611379847 1.0000000000
1 s
13.118921596 1.0000000000
1 s
4.5252274573 1.0000000000
1 s
1.8747678530 1.0000000000
1 s
.35857737666 1.0000000000
1 s
.13617743845 1.0000000000
3 p
3656.2658173 .14714128997E-02
868.08211673 .12188231954E-01
282.38879090 .58780468899E-01
3 p
108.68249518 .22385125713
45.880428373 .42784037994
20.313633210 .39569867976
1 p
8.9138677790 1.0000000000
2 p
3.8029430087 .58895017030
1.5911663461 .34147004237
1 p
.44755579009 1.0000000000
1 p
.13236319065 1.0000000000
4 d
94.493793993 .23490451687E-01
27.186508933 .13749365615
9.5088741989 .36646762776
3.4175441801 .48752298742
1 d
1.1481458665 1.0000000000
*
se DZP
*
-> se DZ
-> se P
*
se P
# additional d-GTO
# Ref.: PSD 16 (Huzinaga), p. 23
*
1 d
.338 1.000
*
se (14s11p5d)[8s6p2d]
# se (14s11p5d) / [8s6p2d] {62111111/611111/41}
# optimized for atomic ground state 3P
# SCF energy is -2399.7358947952 a.u. (virial theorem = 1.999999996)
# H.Horn, Feb. 1992
*
6 s
609435.69454 .20547414428E-03
91345.720177 .15939286823E-02
20790.903878 .83023945117E-02
5891.7283868 .33870662192E-01
1931.4934588 .11049154254
710.99760930 .27003476203
2 s
284.76153125 .40153390846
116.67290654 .32042165177
1 s
29.612093305 1.0000000000
1 s
13.119784914 1.0000000000
1 s
4.5273148057 1.0000000000
1 s
1.8752179602 1.0000000000
1 s
.35745833921 1.0000000000
1 s
.13572262775 1.0000000000
6 p
3935.6372898 .14487218290E-02
932.81662027 .12135408478E-01
300.83117240 .60745543081E-01
113.27194928 .19969877020
46.483572896 .39907378964
19.973488832 .36779187236
1 p
8.2835050877 1.0000000000
1 p
3.4775963192 1.0000000000
1 p
1.4618420716 1.0000000000
1 p
.40033720852 1.0000000000
1 p
.12240013831 1.0000000000
4 d
94.496852489 .23490836228E-01
27.188873700 .13749319967
9.5092896388 .36651585392
3.4175558487 .48748756236
1 d
1.1481923350 1.0000000000
*
###############################################################################
# atomic SCF calculation of ---> Se(3P) 14s11p5d <---
# SCF energy is -2399.7877144123 a.u. (virial theorem = 2.000000000)
# H.Horn, Feb. 1992
###############################################################################
# exponents coefficients
# 1s 2s 3s
# 599125.19998 .20034229312E-03 .62899668396E-04 -.24717750926E-04
# 89802.418974 .15549880364E-02 .48487550654E-03 -.19127291540E-03
# 20439.248045 .80852258798E-02 .25637476204E-02 -.10065638823E-02
# 5788.0752721 .33026360501E-01 .10473497206E-01 -.41503531125E-02
# 1887.6449070 .10827561696 .36716263260E-01 -.14496674663E-01
# 681.05296843 .27032628608 .99916388157E-01 -.40563090161E-01
# 265.40651413 .42064673275 .21420404217 -.88539198344E-01
# 108.63047907 .28160886323 .18366911027 -.85425197915E-01
# 33.759736781 .30806594164E-01 -.46755230152 .29326278493
# 14.465002064 -.71592285549E-02 -.64146652581 .55706551152
# 4.3889511175 .26008922972E-02 -.79260267603E-01 -.52615012708
# 1.8782815910 -.12576045714E-02 .14271681644E-01 -.73203155070
# .35854957165 .34631643536E-03 -.33793347534E-02 -.38819766207E-01
# .13646455023 -.15015021061E-03 .14537924283E-02 .10502754207E-01
# eigenvalue -460.8590130 -60.6592102 -8.9223639
# occupation 2.0000000 2.0000000 2.0000000
# 4s
# -.72147231114E-05
# -.55873130191E-04
# -.29373122530E-03
# -.12133094149E-02
# -.42332905650E-02
# -.11902662852E-01
# -.26021487469E-01
# -.25615773638E-01
# .91943562099E-01
# .18386906077
# -.21885534645
# -.48963817785
# .67773476351
# .52951995504
# eigenvalue -.8331260
# occupation 2.0000000
# 2p 3p 4p
# 4137.3658987 .14116894718E-02 .56064417979E-03 .13650998618E-03
# 980.68540515 .11852846833E-01 .47315551402E-02 .11301719759E-02
# 316.42279048 .59503292697E-01 .24345496605E-01 .59569129023E-02
# 119.25915327 .19723365949 .84111661055E-01 .20187832739E-01
# 49.066041836 .40079216931 .18416450880 .46200033746E-01
# 21.209758880 .39947863513 .17347936816 .39399666847E-01
# 8.9441093402 .11530042818 -.21685804062 -.59323422540E-01
# 3.8227201098 .20845418771E-03 -.58502226630 -.20147878827
# 1.5879869677 .22865847818E-02 -.34155138423 -.68717764442E-01
# .40965879995 -.47646822494E-03 -.19897651547E-01 .55963530711
# .12457970056 .15183235951E-03 .26097647634E-02 .57093052023
# eigenvalue -54.2601596 -6.6526355 -.3987848
# occupation 3 * 2.0000000 3 * 2.0000000 3 * 1.3333333
# 3d
# 94.473337876 -.23498359806E-01
# 27.179551504 -.13752165243
# 9.5066715782 -.36648683976
# 3.4167062405 -.48747848806
# 1.1478555021 -.27656382647
# eigenvalue -2.6359437
# occupation 5 * 2.0000000
###############################################################################
*
#============================== EHT start vectors ============================#
$ehtdef definitions= 1
3P(DZ) basis=se DZ
$ehtao
*
3P(DZ) ehtdata (4d20.14)
# SCF energy is -2399.7539361822 a.u.
#
1 s eigenvalue=-.46085658870671D+03 nsaos=8
-.37039651348596D+00-.69541766019053D+00-.39047599580940D-01 .15393893453572D-01
-.62486177985765D-02 .26715661079012D-02-.73700680448070D-03 .31912549040879D-03
2 s eigenvalue=-.60649930780960D+02 nsaos=8
-.12592664809946D+00-.37722257514783D+00 .56129727032538D+00 .53835683759906D+00
.61028970826595D-01-.70687399340527D-02 .18065978936936D-02-.78435776737452D-03
3 s eigenvalue=-.89196551027896D+01 nsaos=8
-.49972847123364D-01-.16146162800028D+00 .35895148689036D+00 .50525360754589D+00
-.54925325923828D+00-.73675359984622D+00-.37707266306693D-01 .10052755690058D-01
4 s eigenvalue=-.83199435553583D+00 nsaos=8
.14601081492962D-01 .47720917180397D-01-.11287452813911D+00-.16851249627676D+00
.22618483683312D+00 .49273928467837D+00-.67926346090413D+00-.52881572729596D+00
1 p eigenvalue=-.54260396193709D+02 nsaos=6
-.80802246678228D-01-.89762066642682D+00-.10673468174190D+00-.37353948173732D-02
.23656253977779D-03-.62256635007654D-04
2 p eigenvalue=-.66521513180541D+01 nsaos=6
-.32328960585340D-01-.40042176261554D+00 .22641614848614D+00 .87507823438385D+00
.21498236062154D-01-.22592612468854D-02
3 p eigenvalue=-.39773888567469D+00 nsaos=6
-.77580261778575D-02-.97603092211790D-01 .70738180808918D-01 .26792553345848D+00
-.53045315965365D+00-.61629340413843D+00
1 d eigenvalue=-.26357881872702D+01 nsaos=2
.84756731531623D+00 .27654558200624D+00
$end
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