Ethane (C2H6) and hydrazine (N2H4) have distinct minima that are separated
by rotational barriers. Depending on the input structure, a geometry
optimization (for instance in DFT) will bring you to one of these minima. I
am interested in generating such conformations in a systematic way.
Best wishes.
Scott
On 20 March 2014 15:06, Igor Filippov <igor.v.filip...@gmail.com> wrote:
> Hold on, what is to rotate in a C2 or N2 molecule? And what would be a
> conformation for a diatomic structure aside from the trivial one???
> It's just two atoms (not including hydrogens) with a single bond between
> them or did I misunderstand the question completely?
>
> Igor
>
>
> On Thu, Mar 20, 2014 at 10:54 AM, scott_m <js...@cam.ac.uk> wrote:
>
>> Hi all,
>>
>> I would like to generate conformers for molecules such as C2H6 and N2H4,
>> is
>> this possible? The bonds in these molecules are not being detected as
>> rotatable bonds, why is this?
>>
>> Best wishes,
>>
>> Scott
>>
>>
>>
>> --
>> View this message in context:
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>> Sent from the General discussion mailing list archive at Nabble.com.
>>
>>
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