Bonjour
OK thanks
I will try to understand what you mean. I am new in the area.
Sincerely yours
MN P
Le 29/04/2012 17:42, Noel O'Boyle a écrit :
This is a question about comp chem not obabel. If you are doing a
frequency calculation (calculation of force constants), then you need
to optimise the geometry first. The frequency calculation and
associated thermochemistry is only valid when the gradient is zero.
- Noel
On 25 April 2012 18:45, Marie-Noelle Pons
<[email protected]
<mailto:[email protected]>> wrote:
Hi
It is much better. Th heat of formation is almost the same as in
the example but the next pb is :
GRADIENT NORM = 35.11809
** GRADIENT IS TOO LARGE TO ALLOW FORCE MATRIX TO BE CALCULATED,
(LIMIT=10) **
EITHER ADD 'LET' OR REDUCE GRADIENT
USING 'TS' OR OTHER GEOMETRY OPTIMIZER
I there something I can do with babel to solve that ?
A+
MN P
Le 25/04/2012 17:29, Noel O'Boyle a écrit :
Hi Marie-Noëlle,
What exactly is T.E.S.T.? Google cannot find it.
Without knowing, I'm guessing that you made a 2D structure. MOPAC
requires a 3D structure. Try using --gen3D to make a 3D structure.
If there is still a problem, it means that OB has gotten the
units confused, and it's a bug on our end. If that's the case,
please send us the mol file as an attachment.
- Noel
On 24 April 2012 14:17, Marie-Noelle Pons
<[email protected]
<mailto:[email protected]>> wrote:
Hi, I am new in using tools such as babel and mopac. I am
first running
a small test on formaldehyde. I have designed the mol file using
T.E.S.T. from US EPA, then used babel to get from .mol to .mop in
cartesian units. Now when I run mopac, some atoms are too
close one from
the other. I cannot see how to modify the distances within babel
(obvkously the distances between atoms are smaller than in
the mopac
example), or is it a pb with T.E.S.T.
Thanks for your help
MN P
--
Dr Marie-Noëlle PONS
DR CNRS
Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
Université de Lorraine
ENSIC, 1, rue Grandville BP 20451
F-54001 Nancy cedex, France
tel: (33) 03 83 17 52 <tel:%2833%29%2003%2083%2017%2052> 77
fax: (33) 03 83 32 29 <tel:%2833%29%2003%2083%2032%2029> 75
e-mail: [email protected]
<mailto:[email protected]>
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Dr Marie-Noëlle PONS
DR CNRS
Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
Université de Lorraine
ENSIC, 1, rue Grandville BP 20451
F-54001 Nancy cedex, France
tel:(33) 03 83 17 52 <tel:%2833%29%2003%2083%2017%2052> 77
fax:(33) 03 83 32 29 <tel:%2833%29%2003%2083%2032%2029> 75
e-mail:[email protected]
<mailto:[email protected]>
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Dr Marie-Noëlle PONS
DR CNRS
Laboratoire Reactions et Génie des Procédés (LRGP) - CNRS
Université de Lorraine
ENSIC, 1, rue Grandville BP 20451
F-54001 Nancy cedex, France
tel: (33) 03 83 17 52 77
fax: (33) 03 83 32 29 75
e-mail: [email protected]
------------------------------------------------------------------------------
Live Security Virtual Conference
Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
will include endpoint security, mobile security and the latest in malware
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