|
karlsruhe-old
|
|
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
|
|
|
# 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
|
