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You can choose an avatar and change the default style by going to "Profile" → "Personality" or "Display".#1 2016-04-18 08:17:37
- abid
- Member
- Registered: 2015-11-12
- Posts: 41
How to confirm the geometry optimization is true minima?
Hi all
I have a question which is related geometry optimizations. I want to know the way that the geometry optimization achieved is true minima?
Is it the correct way to perform vibrational frequency calculations to check whether the obtained geometry is true minima? Also, in frequency calculations what is the key to check whether it is true minima or not
Thanks
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#2 2016-04-18 12:20:07
- Alessio Valentini
- Member
- Registered: 2015-11-09
- Posts: 6
Re: How to confirm the geometry optimization is true minima?
Yes a freq. calculation is the correct way to confirm that. A stationary point is a minimum when all the second derivatives are positive.
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#3 2016-06-18 11:08:09
- Kennethjsherwood
- Member
- Registered: 2016-06-18
- Posts: 1
Re: How to confirm the geometry optimization is true minima?
The lion's share of minimization, algorithms locate the nearest minimum utilizing the gradient plunge, i.e. minimization method makes strides proportional to the negative of the gradient. The minimization algorithm stops at the purpose of PES where the gradient is equivalent to zero. This point at the PES is known as a Stationary point. You can refer essay writing service to get a best guidelines and suggestion to write your essays.
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