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#1 2024-11-14 12:03:31
- Nuno
- Member
- Registered: 2016-01-15
- Posts: 16
Frequency calculations at MECP
Can I ask if &MCKINLEY (or &SLAPAF for that matter) performs the projection to the 3N-7 degrees of freedom at an MECP ? Or does it just compute the numerical frequencies as for any other point?
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#2 2024-11-14 13:28:56
- Ignacio
- Administrator
- From: Uppsala
- Registered: 2015-11-03
- Posts: 1,085
Re: Frequency calculations at MECP
It does it as for any other point, so not very reliable where adiabatic surfaces are not differentiable.
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