W:isotope calculations
- From: "kono, , lemke" <klemke04 !! yahoo.com>
- Subject: W:isotope calculations
- Date: Tue, 14 Jun 2005 19:12:32 -0400
i am running cbs-4 calculations on small deuterated organics and
can not get gaussian to rerun for heavier isotopes. does gaussian
require a blank line at the input end? any suggestion
as how to edit the input below would be appreciated. thanks
kono
%chk=formaldehyde
cbs-4m
formaldehyde
0 1
c
o 1 oc2
h 1 hc3 2 hco3
h 1 hc4 2 hco4 3 dih4
oc2 1.450000
hc3 1.089000
hco3 109.471
hc4 1.089000
hco4 109.471
dih4 120.000
--link1--
%chk=formaldehyde
cbs-4m
0 1
298.16 0.0 0.0
12
16
2
2