CCL: Freq calculation error in G03
- From: Ian Hovell <HOVELL=at=cetem.gov.br>
- Subject: CCL: Freq calculation error in G03
- Date: Fri, 18 Jun 2004 16:24:53 -0300
Dear CCLers,
I have carried out the following frequency calculation in G98w without
problems. But on using G03 on the same computer I get the following error.
Any suggestions would be extremely welcome and a summary of the replies will
appear.
The molecule is optimised and a frequency calculation is performed and then
repeated in a second job which scales the frequencies at 298K The 2 lines I
use to perform this second job are:-
# freq=(noraman,readiso,readfc) ub3lyp/6-31+g(d) geom=Allcheck
298.15 1.0 0.9806
end of job file
The edited result from G03 is shown below.
Recover connectivity data from disk.
WANTED A FLOATING POINT NUMBER AS INPUT.
FOUND A STRING AS INPUT.
Atom number 3, atomic number 1: [1]
?
Error termination via Lnk1e
Ian Hovell - Ph.D.
NUCLEO DE MODELAGEM MOLECULAR-NMM
Centro de Tecnologia Mineral - CETEM
Ministerio da Cijncia e da Tecnologia- MCT
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Ilha do Fundco Rio de Janeiro RJ Brasil
CEP 21941-590
tel 00 55 (xx) 3865 7344 ou 3865 - 7216
Fax 00 55 (xx) 22602837 ou 2290-4286
e-mail hovell=at=cetem.gov.br <mailto:hovell=at=cetem.gov.br>