RE: W:isotope calculations

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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