Subject: RE: W:isotope calculations

From: "Shobe, David" <dshobe !! sud-chemieinc.com>
Date: Wed, 15 Jun 2005 09:49:25 -0400

Your input should be something like this (i.e. what's between the two rows of + signs):
++++++++++++++++++++++++++++++++++++++++++++++++++++++
%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=(readfc,readiso) geom=check guess=read

Formaldehyde, deuterated

0 1

298.16 0.0 0.0
12
16
2
2

++++++++++++++++++++++++++++++++++++++++++++++++++++++
--David Shobe, Ph.D., M.L.S.
S|d-Chemie, Inc.
phone (502) 634-7409
fax (502) 634-7724

Don't bother flaming me: I'm behind a firewall.

-----Original Message-----
From: Computational Chemistry List [mailto:chemistry-request !! ccl.net] On Behalf Of kono, , lemke
Sent: Tuesday, June 14, 2005 7:13 PM
To: chemistry !! ccl.net
Subject: CCL:W:isotope calculations

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

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