|
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: methane,v 1.1 1992/04/28 11:06:36 cd02 Exp $
# $Log: methane,v $
# Revision 1.1 1992/04/28 11:06:36 cd02
# Initial revision
#
# RCS #####################################################################
$basis
#
# BASIS SET LIBRARY FOR METHANE
# (fully optimized)
#
###############################################################################
# Coordinates optimized simultaneously with the basis below:
#
# $symmetry td
# $coord
# .00000000000000 .00000000000000 .00000000000000 c
# 1.18113134551704 1.18113134551704 1.18113134551704 h
# -1.18113134551704 1.18113134551704 -1.18113134551704 h
# -1.18113134551704 -1.18113134551704 1.18113134551704 h
# 1.18113134551704 -1.18113134551704 -1.18113134551704 h
# $intdef
# 1 k 1.0000000000000 stre 1 2 val= 2.045780
# (108.2579 pm)
#
###############################################################################
# SCF energy is -40.09645208822 a.u. (virial theorem = 2.000000000)
###############################################################################
*
c sz.methane
# Basis of sz quality for the C in methyl groups.
# Optimized in methane with basis 'h sz.methane' at H.
# A. Schaefer, Jan. 92
*
4 s
461.48574965 .29808746020E-01
69.553719180 .20641306996
15.532704909 .71390858969
4.1180606304 .86367864960
2 s
.36432805010 -1.3690965000
.83821137002E-01 .31926376999
3 p
5.7249278036 .11873240998
1.1917051015 .52310580964
.32595470998 .88356232047
*
h sz.methane
# Basis of sz quality for the H's in methyl groups.
# Optimized in methane with basis 'c sz.methane' at C.
# A. Schaefer, Jan. 92
*
3 s
5.7721521991 .12729066002
.83957975972 .76762702010
.15118227004 1.1038895998
*
$end
|
